4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 647137
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)Nc2c(CC)cccc2)CC1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-16-7-5-6-10-19(16)22-21(27)25-13-11-18(12-14-25)26-15-20(23-24-26)17-8-3-4-9-17/h5-7,10,15,17-18H,2-4,8-9,11-14H2,1H3,(H,22,27)
• InChIKey: PCNSQGOZJRSPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.536225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9399195
• LogD (pH = 7.4): 3.9399228
• Log P: 3.9399233
• 摩尔折射率: 119.0074 cm^3
• 极化性: 40.513306 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: 2.3
• LOG S: -3.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4