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

• ChemBase编号: 498906
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N2O3/c1-24(17-18-26)23(27)20-7-9-21(10-8-20)28-22-12-15-25(16-13-22)14-11-19-5-3-2-4-6-19/h2-10,22,26H,11-18H2,1H3
• InChIKey: JKFUSJVTECAADY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6502777
• LogD (pH = 7.4): 1.0096112
• Log P: 2.4634054
• 摩尔折射率: 112.504 cm^3
• 极化性: 43.186405 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: 2.66
• LOG S: -4.26
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8