4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 621414
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)12-23-13-16(10-18(23)24)19(25)22-8-6-20(26,7-9-22)17-5-4-15(3)11-21-17/h4-5,11,14,16,26H,6-10,12-13H2,1-3H3
• InChIKey: YVXSZNBDRXOAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43674186
• LogD (pH = 7.4): 0.5535987
• Log P: 0.5553321
• 摩尔折射率: 99.3391 cm^3
• 极化性: 38.564228 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4