3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 598099
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C24H31N3O3S/c1-30-21-7-3-5-19(15-21)16-25-23(28)13-8-18-6-4-14-27(17-18)24(29)26-20-9-11-22(31-2)12-10-20/h3,5,7,9-12,15,18H,4,6,8,13-14,16-17H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: DNWLHCWPWOFNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-{3-[(3-methoxybenzyl)amino]-3-oxopropyl}-N-[4-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.461803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7207496
• LogD (pH = 7.4): 3.7207494
• Log P: 3.7207499
• 摩尔折射率: 127.4257 cm^3
• 极化性: 48.546856 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -6.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6