N-ethyl-4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-amido]piperidine-1-carboxamide

• ChemBase编号: 823147
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H29N7O2/c1-2-19-17(26)23-8-5-14(6-9-23)20-16(25)15-12-24(22-21-15)11-13-4-3-7-18-10-13/h12-14,18H,2-11H2,1H3,(H,19,26)(H,20,25)
• InChIKey: GFJDIZXNUKRUNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.854168
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.104058
• LogD (pH = 7.4): -3.6325502
• Log P: -1.008078
• 摩尔折射率: 109.8414 cm^3
• 极化性: 37.283844 Å^3
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.18
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5