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

• ChemBase编号: 451700
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)CCC(C(=O)N(CC(=O)OC)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C18H24N2O5/c1-19(12-17(22)25-3)18(23)14-7-8-16(21)20(11-14)10-13-5-4-6-15(9-13)24-2/h4-6,9,14H,7-8,10-12H2,1-3H3
• InChIKey: AFWYBLNCIOXJGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{1-[(3-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• IUPAC传统名: methyl 2-(1-{1-[(3-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}-N-methylformamido)acetate
• 别名: methyl 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): 0.29837602
• LogD (pH = 7.4): 0.29837614
• Log P: 0.29837614
• 摩尔折射率: 91.3866 cm^3
• 极化性: 35.605762 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 1.26
• LOG S: -0.81
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5