ethyl 2-(1-{1-[(3-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate

• ChemBase编号: 449967
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=O)OCC)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)CN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C19H26N2O5/c1-4-26-18(23)13-20(2)19(24)15-8-9-17(22)21(12-15)11-14-6-5-7-16(10-14)25-3/h5-7,10,15H,4,8-9,11-13H2,1-3H3
• InChIKey: MXFILTLACBGHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{1-[(3-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• IUPAC传统名: ethyl 2-(1-{1-[(3-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• 别名: ethyl N-{[1-(3-methoxybenzyl)-6-oxo-3-piperidinyl]carbonyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.655184
• LogD (pH = 7.4): 0.6551841
• Log P: 0.6551841
• 摩尔折射率: 96.1352 cm^3
• 极化性: 37.43864 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 1.79
• LOG S: -1.46
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5