N-[4-(propylsulfanyl)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 609599
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H27N3O2S/c1-2-14-27-20-7-5-18(6-8-20)23-21(25)24-12-9-19(10-13-24)26-16-17-4-3-11-22-15-17/h3-8,11,15,19H,2,9-10,12-14,16H2,1H3,(H,23,25)
• InChIKey: CBVVJBBIPWDNFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(propylsulfanyl)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(propylsulfanyl)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-[4-(propylthio)phenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.45547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.13637
• LogD (pH = 7.4): 3.1956933
• Log P: 3.1965191
• 摩尔折射率: 112.403 cm^3
• 极化性: 42.770775 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7