N-benzyl-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-sulfonamide

• ChemBase编号: 570119
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S(=O)(=O)(N1CCC(c2n3c(nn2)CCCCC3)CC1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1CCC(CC1)c1nnc2n1CCCCC2)NCc1ccccc1
• InChI: InChI=1S/C19H27N5O2S/c25-27(26,20-15-16-7-3-1-4-8-16)23-13-10-17(11-14-23)19-22-21-18-9-5-2-6-12-24(18)19/h1,3-4,7-8,17,20H,2,5-6,9-15H2
• InChIKey: NGEVGBDYCJJEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-sulfonamide
• IUPAC传统名: N-benzyl-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-sulfonamide
• 别名: N-benzyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.998728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1804191
• LogD (pH = 7.4): 1.1808205
• Log P: 1.1809237
• 摩尔折射率: 106.9869 cm^3
• 极化性: 41.34528 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.14
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3