N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 430102
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C23H29N3O3S/c1-29-19-8-3-6-18(14-19)15-25-21(27)11-10-17-7-5-13-26(16-17)23(28)20-9-4-12-24-22(20)30-2/h3-4,6,8-9,12,14,17H,5,7,10-11,13,15-16H2,1-2H3,(H,25,27)
• InChIKey: SDXZWWNLRGVPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-methoxybenzyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0437343
• LogD (pH = 7.4): 3.0440068
• Log P: 3.0440104
• Molar Refractivity: 121.121 cm^3
• Polarizability: 46.334087 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -5.31
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6