4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(2,3-dimethylphenyl)methyl]piperidine

• ChemBase编号: 695168
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1cccc(c1C)CN1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C19H26N4/c1-14-4-3-5-17(15(14)2)12-22-10-8-18(9-11-22)23-13-19(20-21-23)16-6-7-16/h3-5,13,16,18H,6-12H2,1-2H3
• InChIKey: OFMKQCWMQWDNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(2,3-dimethylphenyl)methyl]piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-[(2,3-dimethylphenyl)methyl]piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2,3-dimethylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45828515
• LogD (pH = 7.4): 1.9984409
• Log P: 3.7095184
• 摩尔折射率: 105.4552 cm^3
• 极化性: 35.87285 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.93
• LOG S: -2.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4