methyl 4-[(4-{2-[(2-chlorophenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 845498
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N(C(=O)CCC1CCN(Cc2ccc(C(=O)OC)cc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-29-23(28)19-9-6-18(7-10-19)16-26-14-12-17(13-15-26)8-11-22(27)25-21-5-3-2-4-20(21)24/h2-7,9-10,17H,8,11-16H2,1H3,(H,25,27)
• InChIKey: QCELOCINXHXTSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.73577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5220407
• LogD (pH = 7.4): 3.1641037
• Log P: 4.662747
• 摩尔折射率: 117.2661 cm^3
• 极化性: 44.78376 Å^3
• 极化表面积: 58.64 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: 4.25
• LOG S: -5.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7