ethyl 3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 355260
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C21H30N2O5/c1-5-28-18(24)8-9-22-21(26)23-10-6-7-16(13-23)19(25)17-11-14(2)20(27-4)15(3)12-17/h11-12,16H,5-10,13H2,1-4H3,(H,22,26)
• InChIKey: PBDBLPKLANMBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonylamino]propanoate
• 别名: ethyl N-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.978718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.377321
• LogD (pH = 7.4): 2.377321
• Log P: 2.377321
• 摩尔折射率: 106.725 cm^3
• 极化性: 40.941746 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.73
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5