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

• ChemBase编号: 331199
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C17H28N2O4/c1-23-17(22)4-2-3-16(21)19-11-9-13(10-12-19)5-8-15(20)18-14-6-7-14/h13-14H,2-12H2,1H3,(H,18,20)
• InChIKey: SVYKVRGIBSMZED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.72865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42096773
• LogD (pH = 7.4): 0.42096806
• Log P: 0.42096806
• 摩尔折射率: 86.0108 cm^3
• 极化性: 33.810112 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: 0.11
• LOG S: -3.27
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8