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

• ChemBase编号: 795174
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1n(cc(n1)C1CCCC1)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)C1CCCC1
• InChI: InChI=1S/C18H31N5O/c1-13(2)14(3)19-18(24)22-10-8-16(9-11-22)23-12-17(20-21-23)15-6-4-5-7-15/h12-16H,4-11H2,1-3H3,(H,19,24)/t14-/m1/s1
• InChIKey: HUOKHJREWIHYAX-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
• 别名: 4-(4-cyclopentyl-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): 2.6252384
• LogD (pH = 7.4): 2.625243
• Log P: 2.625243
• 摩尔折射率: 105.9698 cm^3
• 极化性: 36.53974 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: 2.21
• LOG S: -3.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4