ethyl 3-{[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 739367
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C23H28N2O5/c1-3-30-21(26)10-11-24-23(28)25-12-4-5-19(15-25)22(27)18-7-6-17-14-20(29-2)9-8-16(17)13-18/h6-9,13-14,19H,3-5,10-12,15H2,1-2H3,(H,24,28)
• InChIKey: PJEQFKNTNSVJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonylamino]propanoate
• 别名: ethyl N-{[3-(6-methoxy-2-naphthoyl)-1-piperidinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 15.042813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3399549
• LogD (pH = 7.4): 2.339955
• Log P: 2.339955
• 摩尔折射率: 113.0928 cm^3
• 极化性: 44.878883 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: 4.21
• LOG S: -5.79
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5