1-[2-(dimethylamino)ethyl]-4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 572596
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N2CCC(c3cc(O)ccc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCC(CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C20H29N3O3/c1-21(2)10-11-23-14-17(13-19(23)25)20(26)22-8-6-15(7-9-22)16-4-3-5-18(24)12-16/h3-5,12,15,17,24H,6-11,13-14H2,1-2H3
• InChIKey: ITUHARLSBCHTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(3-hydroxyphenyl)piperidin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.497018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2040625
• LogD (pH = 7.4): -0.45212945
• Log P: 0.4100972
• 摩尔折射率: 101.6417 cm^3
• 极化性: 39.202854 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.38
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5