3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-[4-(methylsulfanyl)phenyl]propanamide

• ChemBase ID: 415477
• Molecular Formular: C32H41N5O2S
• Molecular Mass: 559.76524
• Monoisotopic Mass: 559.29809658
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)Nc2ccc(SC)cc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccn1
• InChI: InChI=1S/C32H41N5O2S/c1-39-31-9-4-3-8-30(31)37-21-19-36(20-22-37)29-16-18-35(24-27-7-5-6-17-33-27)23-25(29)10-15-32(38)34-26-11-13-28(40-2)14-12-26/h3-9,11-14,17,25,29H,10,15-16,18-24H2,1-2H3,(H,34,38)/t25-,29+/m0/s1
• InChIKey: LBONCLAKCJWRAZ-ABYGYWHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-[4-(methylsulfanyl)phenyl]propanamide
• IUPAC Traditional name: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-[4-(methylsulfanyl)phenyl]propanamide
• Synonyms: 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(2-pyridinylmethyl)-3-piperidinyl]-N-[4-(methylthio)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.231538
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.99988
• LogD (pH = 7.4): 3.2420218
• Log P: 4.496555
• Molar Refractivity: 166.7045 cm^3
• Polarizability: 63.906086 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -5.98
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8