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

• ChemBase ID: 698952
• Molecular Formular: C32H41N5O2
• Molecular Mass: 527.70024
• Monoisotopic Mass: 527.32602558
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ncccc2)CCC(=O)Nc2ccc(cc2)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C32H41N5O2/c1-25-10-13-27(14-11-25)34-32(38)15-12-26-23-35(24-28-7-5-6-17-33-28)18-16-29(26)36-19-21-37(22-20-36)30-8-3-4-9-31(30)39-2/h3-11,13-14,17,26,29H,12,15-16,18-24H2,1-2H3,(H,34,38)/t26-,29+/m0/s1
• InChIKey: RWDVEYOCMZFOJB-LITSAYRRSA-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-methylphenyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]-N-(4-methylphenyl)propanamide
• Synonyms: 3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(2-pyridinylmethyl)-3-piperidinyl]-N-(4-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.567899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8850843
• LogD (pH = 7.4): 3.1272259
• Log P: 4.381759
• Molar Refractivity: 158.9868 cm^3
• Polarizability: 60.791107 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: -5.76
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 8