N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-(piperidin-3-yl)benzamide

• ChemBase编号: 478959
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CCO)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C23H30N2O3/c1-2-28-22-7-3-5-18(15-22)17-25(13-14-26)23(27)20-10-8-19(9-11-20)21-6-4-12-24-16-21/h3,5,7-11,15,21,24,26H,2,4,6,12-14,16-17H2,1H3
• InChIKey: UQMQOLBXYOCHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-4-(piperidin-3-yl)benzamide
• 别名: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.572955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53054243
• LogD (pH = 7.4): 0.18188359
• Log P: 2.6877646
• 摩尔折射率: 112.3905 cm^3
• 极化性: 43.180824 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8