methyl 4-[(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 788523
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: c1(NC(=O)CCC2CN(Cc3ccc(C(=O)OC)cc3)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H29ClN2O4/c1-30-22-11-10-20(25)14-21(22)26-23(28)12-7-17-4-3-13-27(15-17)16-18-5-8-19(9-6-18)24(29)31-2/h5-6,8-11,14,17H,3-4,7,12-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: DMZNQCUIVVOEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(3-{2-[(5-chloro-2-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(3-{3-[(5-chloro-2-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.302559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5885714
• LogD (pH = 7.4): 3.3061032
• Log P: 4.5830293
• 摩尔折射率: 123.6523 cm^3
• 极化性: 47.293785 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.56
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7