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

• ChemBase编号: 359930
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)11-21-20(27)17-13-25(23-22-17)16-7-9-24(10-8-16)12-15-5-4-6-18(28-3)19(15)26/h4-6,13-14,16,26H,7-12H2,1-3H3,(H,21,27)
• InChIKey: PWSCMDLEAHQNTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.476587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0542518
• LogD (pH = 7.4): 0.61578107
• Log P: 1.5291595
• 摩尔折射率: 119.1735 cm^3
• 极化性: 40.973225 Å^3
• 极化表面积: 92.51 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: 7
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.88
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5