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

• ChemBase编号: 741380
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(cc2)C)CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)OCc1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H34N2O3/c1-21-7-9-22(10-8-21)19-27(15-11-25(30)28-27)16-12-26(31)29-17-13-24(14-18-29)32-20-23-5-3-2-4-6-23/h2-10,24H,11-20H2,1H3,(H,28,30)
• InChIKey: BGPZDXOYAKMDDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2602077
• LogD (pH = 7.4): 3.2602081
• Log P: 3.2602081
• 摩尔折射率: 126.4692 cm^3
• 极化性: 49.117897 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8