N-[2-(piperidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 608901
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN2CCCCC2)ccc1)NCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1cccnc1)NCCN1CCCCC1
• InChI: InChI=1S/C20H26N4O3S/c25-20(22-10-13-24-11-2-1-3-12-24)18-7-4-8-19(14-18)28(26,27)23-16-17-6-5-9-21-15-17/h4-9,14-15,23H,1-3,10-13,16H2,(H,22,25)
• InChIKey: CEAWUBYZJOWJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-[2-(piperidin-1-yl)ethyl]-3-[(pyridin-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-(2-piperidin-1-ylethyl)-3-{[(pyridin-3-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.876778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3638614
• LogD (pH = 7.4): 0.47668085
• Log P: 1.1540421
• 摩尔折射率: 109.7045 cm^3
• 极化性: 42.665085 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.83
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7