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

• ChemBase编号: 739029
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H26N2O5/c1-3-29-20(25)13-23-22(27)24-10-4-5-18(14-24)21(26)17-7-6-16-12-19(28-2)9-8-15(16)11-17/h6-9,11-12,18H,3-5,10,13-14H2,1-2H3,(H,23,27)
• InChIKey: SOYGGLXIEMGXTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.649148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1029422
• LogD (pH = 7.4): 2.1029422
• Log P: 2.1029422
• 摩尔折射率: 108.3934 cm^3
• 极化性: 43.038746 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.44
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4