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

• ChemBase编号: 407236
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: C1(C(=O)N2CCC(Oc3c(cc(C(=O)NCCOC)cc3)Cl)CC2)(CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H27ClN2O4/c1-20(7-8-20)19(25)23-10-5-15(6-11-23)27-17-4-3-14(13-16(17)21)18(24)22-9-12-26-2/h3-4,13,15H,5-12H2,1-2H3,(H,22,24)
• InChIKey: KETPWYNPJIYCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-(2-methoxyethyl)-4-{[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-(2-methoxyethyl)-4-({1-[(1-methylcyclopropyl)carbonyl]piperidin-4-yl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.659842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0364702
• LogD (pH = 7.4): 2.0364711
• Log P: 2.0364711
• 摩尔折射率: 103.9671 cm^3
• 极化性: 40.165646 Å^3
• 极化表面积: 67.87 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: 2.52
• LOG S: -4.23
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7