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

• ChemBase编号: 658791
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)C1CCN(Cc2c(OC)cccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)12-21-20(26)18-14-25(23-22-18)17-8-10-24(11-9-17)13-16-6-4-5-7-19(16)27-3/h4-7,14-15,17H,8-13H2,1-3H3,(H,21,26)
• InChIKey: OPBDFRYWQRKXDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2712253
• LogD (pH = 7.4): 1.5020688
• Log P: 2.3183079
• 摩尔折射率: 117.1926 cm^3
• 极化性: 40.34954 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: 1.93
• LOG S: -4.12
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5