1-({1-[6-(3-acetylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 467808
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cc(C(=O)C)ccc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H27N3O3/c1-17(28)19-4-2-5-20(14-19)22-8-7-21(15-25-22)24(30)26-12-9-18(10-13-26)16-27-11-3-6-23(27)29/h2,4-5,7-8,14-15,18H,3,6,9-13,16H2,1H3
• InChIKey: CBKNAQSYMWBOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(3-acetylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(3-acetylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(3-acetylphenyl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.975853
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5844306
• LogD (pH = 7.4): 1.5855786
• Log P: 1.5855932
• 摩尔折射率: 115.3755 cm^3
• 极化性: 45.113262 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 0.66
• LOG S: -2.72
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5