4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide

• ChemBase编号: 354600
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)N[C@@H](C(C)C)C)CC1
• Canonical SMILES: C[C@H](C(C)C)NC(=O)N1CCC(CC1)n1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-14(2)15(3)20-19(25)23-11-9-17(10-12-23)24-13-18(21-22-24)16-7-5-4-6-8-16/h13-17H,4-12H2,1-3H3,(H,20,25)/t15-/m1/s1
• InChIKey: IWEGATYEDZJHJE-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclohexyl-1,2,3-triazol-1-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
• 别名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N-[(1R)-1,2-dimethylpropyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9666195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.069807
• LogD (pH = 7.4): 3.0698116
• Log P: 3.0698116
• 摩尔折射率: 110.5708 cm^3
• 极化性: 38.378727 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.09
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4