N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 684076
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(N2CCC(C(=O)N(Cc3cc(OCC)ccc3)CCO)CC2)ncccn1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1ncccn1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C21H28N4O3/c1-2-28-19-6-3-5-17(15-19)16-25(13-14-26)20(27)18-7-11-24(12-8-18)21-22-9-4-10-23-21/h3-6,9-10,15,18,26H,2,7-8,11-14,16H2,1H3
• InChIKey: CHJJLFRABAPIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7813424
• LogD (pH = 7.4): 1.7835649
• Log P: 1.7835933
• 摩尔折射率: 109.2111 cm^3
• 极化性: 41.310455 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.39
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8