methyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate

• ChemBase编号: 514242
• 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)OC)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C19H26N2O5/c1-20(13-18(23)26-3)19(24)15-6-9-17(22)21(12-15)11-10-14-4-7-16(25-2)8-5-14/h4-5,7-8,15H,6,9-13H2,1-3H3
• InChIKey: FSTHFOONKJRZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• IUPAC传统名: methyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• 别名: methyl N-({1-[2-(4-methoxyphenyl)ethyl]-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): 0.5870372
• LogD (pH = 7.4): 0.5870373
• Log P: 0.5870373
• 摩尔折射率: 96.1416 cm^3
• 极化性: 37.4406 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: 1.63
• LOG S: -1.39
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6