N-[(3-methoxyphenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-3-yl)propanamide

• ChemBase ID: 564507
• Molecular Formular: C23H30N2O4S
• Molecular Mass: 430.5603
• Monoisotopic Mass: 430.19262845
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O4S/c1-29-22-11-5-9-21(15-22)16-24-23(26)13-12-19-10-6-14-25(17-19)30(27,28)18-20-7-3-2-4-8-20/h2-5,7-9,11,15,19H,6,10,12-14,16-18H2,1H3,(H,24,26)
• InChIKey: DNOBPPQVRYQIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-(1-phenylmethanesulfonylpiperidin-3-yl)propanamide
• Synonyms: 3-[1-(benzylsulfonyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5565348
• LogD (pH = 7.4): 2.5565348
• Log P: 2.5565348
• Molar Refractivity: 117.8724 cm^3
• Polarizability: 46.641373 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.93
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7