N-(2-hydroxy-2-phenylethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 338716
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: C(=O)(N(CC(c1ccccc1)O)C)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C24H30N2O5/c1-25(16-22(27)18-6-4-3-5-7-18)24(29)19-8-10-20(11-9-19)31-21-12-14-26(15-13-21)23(28)17-30-2/h3-11,21-22,27H,12-17H2,1-2H3
• InChIKey: NIYOTAFSPMCACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-(2-hydroxy-2-phenylethyl)-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.092559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2872839
• LogD (pH = 7.4): 1.287284
• Log P: 1.287284
• 摩尔折射率: 118.1438 cm^3
• 极化性: 45.48664 Å^3
• 极化表面积: 79.31 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: 1.08
• LOG S: -3.52
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7