methyl 5-[2-(3-methoxyphenyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 706509
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(c2cc(OC)ccc2)CCCC1)C(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCCC1c1cccc(c1)OC
• InChI: InChI=1S/C18H25NO4/c1-22-15-8-5-7-14(13-15)16-9-3-4-12-19(16)17(20)10-6-11-18(21)23-2/h5,7-8,13,16H,3-4,6,9-12H2,1-2H3
• InChIKey: XJVOGSBIVGRXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(3-methoxyphenyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[2-(3-methoxyphenyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[2-(3-methoxyphenyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.309324
• LogD (pH = 7.4): 2.3093243
• Log P: 2.3093243
• 摩尔折射率: 87.4107 cm^3
• 极化性: 34.352203 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.83
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7