methyl 5-[4-(2-{[(3-chlorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 609279
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H29ClN2O4/c1-28-21(27)7-3-6-20(26)24-12-10-16(11-13-24)8-9-19(25)23-15-17-4-2-5-18(22)14-17/h2,4-5,14,16H,3,6-13,15H2,1H3,(H,23,25)
• InChIKey: PNEFLJAARPYCAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.283921
• LogD (pH = 7.4): 2.2839212
• Log P: 2.2839212
• 摩尔折射率: 108.217 cm^3
• 极化性: 42.30545 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.01
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9