N-(2-hydroxypropyl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 735359
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(N(CC(O)C)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CC(CN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C)O
• InChI: InChI=1S/C24H32N2O3/c1-19(27)18-25(2)24(28)21-8-10-22(11-9-21)29-23-13-16-26(17-14-23)15-12-20-6-4-3-5-7-20/h3-11,19,23,27H,12-18H2,1-2H3
• InChIKey: UXGJOTHFHOOJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxypropyl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-(2-hydroxypropyl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-(2-hydroxypropyl)-N-methyl-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.268648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23369813
• LogD (pH = 7.4): 1.4261936
• Log P: 2.8799803
• 摩尔折射率: 116.9228 cm^3
• 极化性: 45.029503 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.01
• LOG S: -4.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8