1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 772247
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)12-22-21(27)19-14-26(24-23-19)18-7-9-25(10-8-18)13-17-5-6-20(28-4)16(3)11-17/h5-6,11,14-15,18H,7-10,12-13H2,1-4H3,(H,22,27)
• InChIKey: NJJJXGDBUICGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022521844
• LogD (pH = 7.4): 1.7851988
• Log P: 2.8317292
• 摩尔折射率: 122.2338 cm^3
• 极化性: 42.113213 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.68
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5