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

• ChemBase编号: 836817
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nnn(c1)C1CN(Cc2c(C)cccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H29N5O/c1-15(2)11-21-20(26)19-14-25(23-22-19)18-9-6-10-24(13-18)12-17-8-5-4-7-16(17)3/h4-5,7-8,14-15,18H,6,9-13H2,1-3H3,(H,21,26)
• InChIKey: AHPVHLRKNIOOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46094522
• LogD (pH = 7.4): 2.1815717
• Log P: 3.4468036
• 摩尔折射率: 115.5498 cm^3
• 极化性: 39.5908 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5