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

• ChemBase编号: 529858
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(cc2)OCC)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C20H29N5O3/c1-2-28-18-8-6-16(7-9-18)13-24-11-3-5-17(14-24)25-15-19(22-23-25)20(27)21-10-4-12-26/h6-9,15,17,26H,2-5,10-14H2,1H3,(H,21,27)
• InChIKey: HTDOUEJVGILDAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.218718
• LogD (pH = 7.4): 0.54649425
• Log P: 1.2580733
• 摩尔折射率: 119.1339 cm^3
• 极化性: 40.986675 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.72
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7