4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-cycloheptylpiperidine-1-carboxamide

• ChemBase编号: 841747
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)NC1CCCCCC1
• InChI: InChI=1S/C19H33N5O/c1-19(2,3)17-14-24(22-21-17)16-10-12-23(13-11-16)18(25)20-15-8-6-4-5-7-9-15/h14-16H,4-13H2,1-3H3,(H,20,25)
• InChIKey: QNDHMMOHQUACIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-cycloheptylpiperidine-1-carboxamide
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-N-cycloheptylpiperidine-1-carboxamide
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-cycloheptylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.888166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3388026
• LogD (pH = 7.4): 3.3388069
• Log P: 3.3388069
• 摩尔折射率: 110.5232 cm^3
• 极化性: 38.378452 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.39
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3