2-({1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 634914
• 分子式: C23H29ClN2O5
• 平均质量: 448.93976
• 单一同位素质量: 448.17649972
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2)O)Cl)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1ccc(c(c1)Cl)O)OC
• InChI: InChI=1S/C23H29ClN2O5/c1-29-12-9-25-23(28)19-5-4-18(30-2)14-22(19)31-17-7-10-26(11-8-17)15-16-3-6-21(27)20(24)13-16/h3-6,13-14,17,27H,7-12,15H2,1-2H3,(H,25,28)
• InChIKey: OSGIGDYJFGLCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(3-chloro-4-hydroxybenzyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.025897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.95207554
• LogD (pH = 7.4): 2.37529
• Log P: 2.324011
• 摩尔折射率: 120.8524 cm^3
• 极化性: 46.53257 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.37
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7