5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 318871
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(C(=O)N2CCC(C3CN(CC(C)(C)C)CC3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-11-19(25)18(12-22-15)20(26)24-9-6-16(7-10-24)17-5-8-23(13-17)14-21(2,3)4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H,22,25)
• InChIKey: JTVPZNBTBQCOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidine-1-carbonyl}-2-methyl-1H-pyridin-4-one
• 别名: 5-({4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}carbonyl)-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.126448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3809265
• LogD (pH = 7.4): -0.40875918
• Log P: 2.0712428
• 摩尔折射率: 106.9548 cm^3
• 极化性: 40.680706 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.74
• LOG S: -4.09
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4