N-(1H-1,3-benzodiazol-5-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carboxamide

• ChemBase编号: 775618
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)Nc2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H25N7O/c28-20(23-15-5-6-16-17(12-15)22-13-21-16)26-10-7-14(8-11-26)19-25-24-18-4-2-1-3-9-27(18)19/h5-6,12-14H,1-4,7-11H2,(H,21,22)(H,23,28)
• InChIKey: FLASJGXKMLGHNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.154233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0328934
• LogD (pH = 7.4): 1.3796133
• Log P: 1.3877473
• 摩尔折射率: 109.1442 cm^3
• 极化性: 41.144512 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 2