N-[(3-methoxyphenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 709717
• Molecular Formular: C24H30N2O3S
• Molecular Mass: 426.5716
• Monoisotopic Mass: 426.19771383
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c1-29-21-9-5-7-20(15-21)16-25-23(27)13-12-19-8-6-14-26(17-19)24(28)18-30-22-10-3-2-4-11-22/h2-5,7,9-11,15,19H,6,8,12-14,16-18H2,1H3,(H,25,27)
• InChIKey: PNXWBVRPCSEUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(phenylthio)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.432362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1762917
• LogD (pH = 7.4): 3.1762917
• Log P: 3.1762917
• Molar Refractivity: 121.9404 cm^3
• Polarizability: 47.42758 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.9
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8