N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 331473
• Molecular Formular: C22H26ClN3O3S
• Molecular Mass: 447.97814
• Monoisotopic Mass: 447.13834039
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1)c1c(nccc1)SC
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C22H26ClN3O3S/c1-29-19-9-8-16(13-18(19)23)25-20(27)10-7-15-5-4-12-26(14-15)22(28)17-6-3-11-24-21(17)30-2/h3,6,8-9,11,13,15H,4-5,7,10,12,14H2,1-2H3,(H,25,27)
• InChIKey: VMDAQGOZUQQKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9408743
• LogD (pH = 7.4): 3.9411469
• Log P: 3.9411504
• Molar Refractivity: 122.8716 cm^3
• Polarizability: 46.39475 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -6.43
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5