1-({1-[6-(3,5-dimethylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 669781
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cc(cc(c2)C)C)cc1
• Canonical SMILES: Cc1cc(C)cc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C24H29N3O2/c1-17-12-18(2)14-21(13-17)22-6-5-20(15-25-22)24(29)26-10-7-19(8-11-26)16-27-9-3-4-23(27)28/h5-6,12-15,19H,3-4,7-11,16H2,1-2H3
• InChIKey: NTYMKNMNZXUXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(3,5-dimethylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(3,5-dimethylphenyl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(3,5-dimethylphenyl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0534527
• LogD (pH = 7.4): 3.0547717
• Log P: 3.0547884
• 摩尔折射率: 115.0551 cm^3
• 极化性: 44.91758 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.87
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4