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

• ChemBase编号: 772853
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H31N5O/c1-13(2)22-10-8-15(9-11-22)18(24)20-14(3)17-21-19-12-23(17)16-6-4-5-7-16/h12-16H,4-11H2,1-3H3,(H,20,24)
• InChIKey: SKKWWJMGOSZKLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.3028345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0552106
• LogD (pH = 7.4): -0.7386519
• Log P: 1.3192565
• 摩尔折射率: 97.1707 cm^3
• 极化性: 36.924747 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5