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

• ChemBase编号: 756475
• 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(Cc3cc(Cl)ccc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26Cl2N2O3/c1-28-12-9-25-22(27)17-5-6-21(20(24)14-17)29-19-7-10-26(11-8-19)15-16-3-2-4-18(23)13-16/h2-6,13-14,19H,7-12,15H2,1H3,(H,25,27)
• InChIKey: JNAUUYFOKYEASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 117.2131 cm^3
• 极化性: 45.264435 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
• Acid pKa: 14.6598425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7386037
• LogD (pH = 7.4): 3.4045672
• Log P: 3.802284

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.57