methyl 4-{[6-oxo-1-(2-phenylethyl)piperidin-3-yl]formamido}butanoate

• ChemBase编号: 354318
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC(C(=O)NCCCC(=O)OC)C1)CCc1ccccc1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-25-18(23)8-5-12-20-19(24)16-9-10-17(22)21(14-16)13-11-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,20,24)
• InChIKey: LUBIESDWDPVCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[6-oxo-1-(2-phenylethyl)piperidin-3-yl]formamido}butanoate
• IUPAC传统名: methyl 4-{[6-oxo-1-(2-phenylethyl)piperidin-3-yl]formamido}butanoate
• 别名: methyl 4-({[6-oxo-1-(2-phenylethyl)-3-piperidinyl]carbonyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 15.658652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0467063
• LogD (pH = 7.4): 1.0467064
• Log P: 1.0467064
• 摩尔折射率: 94.2361 cm^3
• 极化性: 36.73906 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: 1.73
• LOG S: -3.32
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8