3-chloro-4-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 479930
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cc(c(c(c3)C)O)C)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C24H31ClN2O4/c1-16-12-18(13-17(2)23(16)28)15-27-9-6-20(7-10-27)31-22-5-4-19(14-21(22)25)24(29)26-8-11-30-3/h4-5,12-14,20,28H,6-11,15H2,1-3H3,(H,26,29)
• InChIKey: JVDSZTQUVRWGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(4-hydroxy-3,5-dimethylbenzyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 10.21539
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1956252
• LogD (pH = 7.4): 2.96615
• Log P: 3.8154826
• 摩尔折射率: 124.4716 cm^3
• 极化性: 47.52408 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 3.82
• LOG S: -5.58
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7