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

• ChemBase编号: 617287
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1(C(=O)CCC(=O)OC)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN2O4/c1-27-20(26)8-7-19(25)23-11-9-15(10-12-23)5-6-18(24)22-14-16-3-2-4-17(21)13-16/h2-4,13,15H,5-12,14H2,1H3,(H,22,24)
• InChIKey: URTPURATDTVXNS-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.8393525
• LogD (pH = 7.4): 1.8393526
• Log P: 1.8393526
• 摩尔折射率: 103.616 cm^3
• 极化性: 40.47168 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.61
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8