1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 662165
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1)C(=O)NC(C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N5O3/c1-4-28-19-11-15(5-6-18(19)26)12-24-9-7-16(8-10-24)25-13-17(22-23-25)20(27)21-14(2)3/h5-6,11,13-14,16,26H,4,7-10,12H2,1-3H3,(H,21,27)
• InChIKey: RRZPHAKBLPBPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3-ethoxy-4-hydroxybenzyl)-4-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.91653
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54758465
• LogD (pH = 7.4): 1.2128655
• Log P: 1.8100932
• 摩尔折射率: 119.3453 cm^3
• 极化性: 40.97283 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: 1.1
• LOG S: -4.18
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4