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

• ChemBase编号: 563871
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1n(cc(n1)CN(Cc1ncccc1)C)C1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nnc(c1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C18H27N7O/c1-3-19-18(26)24-10-7-17(8-11-24)25-14-16(21-22-25)13-23(2)12-15-6-4-5-9-20-15/h4-6,9,14,17H,3,7-8,10-13H2,1-2H3,(H,19,26)
• InChIKey: MSGLTRAJPKTYGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11070651
• LogD (pH = 7.4): 0.12792966
• Log P: 0.13201022
• 摩尔折射率: 111.3167 cm^3
• 极化性: 38.358585 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.37
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6