3-chloro-4-({1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 372471
• 分子式: C23H29ClN2O5
• 平均质量: 448.93976
• 单一同位素质量: 448.17649972
• SMILES: c1(CN2CCC(Oc3c(cc(C(=O)NCCOC)cc3)Cl)CC2)c(O)cccc1OC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C23H29ClN2O5/c1-29-13-10-25-23(28)16-6-7-22(19(24)14-16)31-17-8-11-26(12-9-17)15-18-20(27)4-3-5-21(18)30-2/h3-7,14,17,27H,8-13,15H2,1-2H3,(H,25,28)
• InChIKey: DYLQEIMFRIBYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-({1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}oxy)-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(2-hydroxy-6-methoxybenzyl)-4-piperidinyl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.044993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.04199976
• LogD (pH = 7.4): 1.6791939
• Log P: 2.1126554
• 摩尔折射率: 120.8524 cm^3
• 极化性: 46.5339 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: 2.97
• LOG S: -4.53
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7