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

• ChemBase编号: 367319
• 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)Nc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H29N5O/c1-15-7-8-18(13-16(15)2)22-21(27)25-11-9-19(10-12-25)26-14-20(23-24-26)17-5-3-4-6-17/h7-8,13-14,17,19H,3-6,9-12H2,1-2H3,(H,22,27)
• InChIKey: SOHKXOIGDHAKEF-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-(3,4-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-N-(3,4-dimethylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(3,4-dimethylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.803452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.008772
• LogD (pH = 7.4): 4.0087757
• Log P: 4.008776
• 摩尔折射率: 119.4476 cm^3
• 极化性: 40.43618 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: 2.78
• LOG S: -4.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3