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

• ChemBase编号: 464629
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)CCC1(CCC(=O)N1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H30N2O4/c1-27-18-7-4-5-16(13-18)14-21(10-8-19(25)22-21)11-9-20(26)23-12-3-2-6-17(23)15-24/h4-5,7,13,17,24H,2-3,6,8-12,14-15H2,1H3,(H,22,25)
• InChIKey: KSNUNZNSXFCFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1234868
• LogD (pH = 7.4): 1.1234875
• Log P: 1.1234875
• 摩尔折射率: 102.9076 cm^3
• 极化性: 40.218483 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.5
• LOG S: -1.86
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6