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

• ChemBase编号: 854862
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(CCC(CC1)CCC(=O)Nc1c(Cl)cccc1)C(CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)CCC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C20H29ClN2O3/c1-15(7-10-20(25)26-2)23-13-11-16(12-14-23)8-9-19(24)22-18-6-4-3-5-17(18)21/h3-6,15-16H,7-14H2,1-2H3,(H,22,24)
• InChIKey: WXODESZMAJMKIW-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)pentanoate
• IUPAC传统名: methyl 4-(4-{2-[(2-chlorophenyl)carbamoyl]ethyl}piperidin-1-yl)pentanoate
• 别名: methyl 4-(4-{3-[(2-chlorophenyl)amino]-3-oxopropyl}-1-piperidinyl)pentanoate

理论计算性质

Provided by Chembridge

• LOG S: -4.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 3.36

JChem

• 摩尔折射率: 105.3551 cm^3
• 极化性: 40.75616 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.735844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20193426
• LogD (pH = 7.4): 1.6760045
• Log P: 3.5009232