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

• ChemBase编号: 768979
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)CCC(CC1)OCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N2CCC(CC2)OCc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H34N2O4/c1-32-24-9-5-8-22(18-24)19-27(14-10-25(30)28-27)15-11-26(31)29-16-12-23(13-17-29)33-20-21-6-3-2-4-7-21/h2-9,18,23H,10-17,19-20H2,1H3,(H,28,30)
• InChIKey: UIRQCHGHNWOLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.589115
• LogD (pH = 7.4): 2.5891154
• Log P: 2.5891156
• 摩尔折射率: 127.8912 cm^3
• 极化性: 49.86791 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8