1-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 670405
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)N(C)C)NCc1ccccn1
• InChI: InChI=1S/C19H31N5O3S/c1-22(2)28(26,27)24-12-8-18(9-13-24)23-11-5-6-16(15-23)19(25)21-14-17-7-3-4-10-20-17/h3-4,7,10,16,18H,5-6,8-9,11-15H2,1-2H3,(H,21,25)
• InChIKey: XCOZCGQSQFUJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(dimethylamino)sulfonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.893466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.93091
• LogD (pH = 7.4): -2.2391148
• Log P: -0.8357694
• 摩尔折射率: 108.7598 cm^3
• 极化性: 43.346996 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.1
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4