N-cyclopropyl-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 819365
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2CCNCC2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(C1CCNCC1)N1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C17H26N6O2/c24-16(19-13-1-2-13)15-11-23(21-20-15)14-5-9-22(10-6-14)17(25)12-3-7-18-8-4-12/h11-14,18H,1-10H2,(H,19,24)
• InChIKey: XTXBJUOLCFLEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(piperidine-4-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(piperidin-4-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.845321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9227045
• LogD (pH = 7.4): -3.3377388
• Log P: -0.8073292
• 摩尔折射率: 104.2866 cm^3
• 极化性: 35.490997 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.03
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4