1-[1-(ethanesulfonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 830445
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H30N4O3S/c1-2-27(25,26)23-11-7-18(8-12-23)22-10-4-6-17(15-22)19(24)21-14-16-5-3-9-20-13-16/h3,5,9,13,17-18H,2,4,6-8,10-12,14-15H2,1H3,(H,21,24)
• InChIKey: DQQVUHAPOJAGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0049515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.571476
• LogD (pH = 7.4): -1.8425138
• Log P: -0.39954183
• 摩尔折射率: 105.5863 cm^3
• 极化性: 41.817036 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.22
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5