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

• ChemBase编号: 730189
• 分子式: C22H26Cl2N2O3
• 平均质量: 437.35944
• 单一同位素质量: 436.13204806
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3c(Cl)cccc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H26Cl2N2O3/c1-28-13-10-25-22(27)16-6-7-21(20(24)14-16)29-18-8-11-26(12-9-18)15-17-4-2-3-5-19(17)23/h2-7,14,18H,8-13,15H2,1H3,(H,25,27)
• InChIKey: JNVQCCLLFSYHDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6598425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7623764
• LogD (pH = 7.4): 3.4193006
• Log P: 3.802284
• 摩尔折射率: 117.2131 cm^3
• 极化性: 45.26833 Å^3
• 极化表面积: 50.8 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: 4.3
• LOG S: -5.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7