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

• ChemBase ID: 685732
• Molecular Formular: C32H41N5O2
• Molecular Mass: 527.70024
• Monoisotopic Mass: 527.32602558
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)Nc2cc(ccc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1cccc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C32H41N5O2/c1-25-7-5-9-28(21-25)34-32(38)13-12-27-24-35(23-26-8-6-15-33-22-26)16-14-29(27)36-17-19-37(20-18-36)30-10-3-4-11-31(30)39-2/h3-11,15,21-22,27,29H,12-14,16-20,23-24H2,1-2H3,(H,34,38)/t27-,29+/m0/s1
• InChIKey: LXHMXZYTIQEBCA-LMSSTIIKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218667
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21494249
• LogD (pH = 7.4): 2.7931454
• Log P: 4.3002872
• Molar Refractivity: 159.509 cm^3
• Polarizability: 60.790676 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.12
• LOG S: -5.37
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8