N-cyclopropyl-1-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 649293
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nnn(c1)C1CCN(Cc2c(cc(cc2)C)C)CC1)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC(CC1)n1nnc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H27N5O/c1-14-3-4-16(15(2)11-14)12-24-9-7-18(8-10-24)25-13-19(22-23-25)20(26)21-17-5-6-17/h3-4,11,13,17-18H,5-10,12H2,1-2H3,(H,21,26)
• InChIKey: DYASTAIZJLQPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2,4-dimethylphenyl)methyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopropyl-1-[1-(2,4-dimethylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.836632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41823503
• LogD (pH = 7.4): 1.2226834
• Log P: 2.7240832
• 摩尔折射率: 114.2788 cm^3
• 极化性: 38.786198 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5