2-({1-[(2-chlorophenyl)methyl]piperidin-4-yl}oxy)-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 838413
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccccc1Cl)C(=O)NC1CC1
• InChI: InChI=1S/C23H27ClN2O3/c1-28-19-8-9-20(23(27)25-17-6-7-17)22(14-19)29-18-10-12-26(13-11-18)15-16-4-2-3-5-21(16)24/h2-5,8-9,14,17-18H,6-7,10-13,15H2,1H3,(H,25,27)
• InChIKey: MMCROMHQEOAFNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5089698
• LogD (pH = 7.4): 3.1675293
• Log P: 3.5531082
• 摩尔折射率: 115.0392 cm^3
• 极化性: 44.45954 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.84
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6