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

• ChemBase编号: 574041
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)C1CC1)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O3S/c25-20(22-14-16-3-1-9-21-13-16)17-4-2-10-23(15-17)18-7-11-24(12-8-18)28(26,27)19-5-6-19/h1,3,9,13,17-19H,2,4-8,10-12,14-15H2,(H,22,25)
• InChIKey: SPHQMGCNUASYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylsulfonyl)-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): -3.31053
• LogD (pH = 7.4): -1.5815679
• Log P: -0.13859604
• 摩尔折射率: 108.1727 cm^3
• 极化性: 42.93237 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: 0.36
• LOG S: -1.17
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5