5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase编号: 327102
• 分子式: C27H33FN2O4
• 平均质量: 468.5603232
• 单一同位素质量: 468.24243577
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N1CCC(CC1)C(c1ccccc1)O)F
• InChI: InChI=1S/C27H33FN2O4/c1-34-22-7-8-23(28)21(17-22)18-27(13-9-24(31)29-27)14-10-25(32)30-15-11-20(12-16-30)26(33)19-5-3-2-4-6-19/h2-8,17,20,26,33H,9-16,18H2,1H3,(H,29,31)
• InChIKey: CVFWMDAUTLWNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC传统名: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• 别名: 5-(2-fluoro-5-methoxybenzyl)-5-(3-{4-[hydroxy(phenyl)methyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.424345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6090584
• LogD (pH = 7.4): 2.6090584
• Log P: 2.6090589
• 摩尔折射率: 127.8446 cm^3
• 极化性: 49.467396 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.28
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7