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

• ChemBase编号: 729875
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H30N2O4/c1-16-5-3-6-18(15-16)22-19(24)10-9-17-11-13-23(14-12-17)20(25)7-4-8-21(26)27-2/h3,5-6,15,17H,4,7-14H2,1-2H3,(H,22,24)
• InChIKey: RBXHXIMDBSZROF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4863932
• LogD (pH = 7.4): 2.4863932
• Log P: 2.4863935
• 摩尔折射率: 105.3992 cm^3
• 极化性: 40.327377 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: 2.49
• LOG S: -5.16
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8