N-ethyl-4-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carboxamide

• ChemBase编号: 450959
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nc2c1cccc2)C)Cc1nnn(c1)C1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nnc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H25N7O/c1-3-20-19(27)24-10-8-16(9-11-24)26-13-15(22-23-26)12-25-14(2)21-17-6-4-5-7-18(17)25/h4-7,13,16H,3,8-12H2,1-2H3,(H,20,27)
• InChIKey: APDWPEJSYCNTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-{4-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine-1-carboxamide
• 别名: N-ethyl-4-{4-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.926838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30834287
• LogD (pH = 7.4): 0.9384049
• Log P: 0.959813
• 摩尔折射率: 113.701 cm^3
• 极化性: 40.039955 Å^3
• 极化表面积: 80.87 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.61
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4