1-[1-(ethanesulfonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 663557
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H33N3O3S/c1-2-28(26,27)24-15-11-20(12-16-24)23-14-6-9-19(17-23)21(25)22-13-10-18-7-4-3-5-8-18/h3-5,7-8,19-20H,2,6,9-17H2,1H3,(H,22,25)
• InChIKey: YJKGAAGPGXZEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(ethanesulfonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(ethanesulfonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(ethylsulfonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.508013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0086546
• LogD (pH = 7.4): -0.34986433
• Log P: 1.1067917
• 摩尔折射率: 112.4982 cm^3
• 极化性: 44.541702 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.22
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6