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

• ChemBase编号: 487560
• 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)NCc3cnccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)N(C)C)NCc1cccnc1
• InChI: InChI=1S/C19H31N5O3S/c1-22(2)28(26,27)24-11-7-18(8-12-24)23-10-4-6-17(15-23)19(25)21-14-16-5-3-9-20-13-16/h3,5,9,13,17-18H,4,6-8,10-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: XHPQWZXBAYLKGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0771112
• LogD (pH = 7.4): -2.341057
• Log P: -0.9172413
• 摩尔折射率: 109.282 cm^3
• 极化性: 43.34617 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