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

• ChemBase编号: 850106
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3c(C)cccc3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H29ClN2O3/c1-17-5-3-4-6-19(17)16-26-12-9-20(10-13-26)29-22-8-7-18(15-21(22)24)23(27)25-11-14-28-2/h3-8,15,20H,9-14,16H2,1-2H3,(H,25,27)
• InChIKey: WMISUGUMTCCQOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.670049
• LogD (pH = 7.4): 2.368287
• Log P: 3.7116606
• 摩尔折射率: 117.4495 cm^3
• 极化性: 45.143105 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: 4.04
• LOG S: -5.09
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7