5,6-dimethyl-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 764233
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H29N3O2/c1-14(2)17-7-9-18(10-8-17)24-19-6-5-11-25(13-19)22(27)20-12-15(3)16(4)23-21(20)26/h7-10,12,14,19,24H,5-6,11,13H2,1-4H3,(H,23,26)
• InChIKey: VEPLIBYODGLQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6055765
• LogD (pH = 7.4): 2.6739779
• Log P: 2.6750212
• 摩尔折射率: 111.5211 cm^3
• 极化性: 41.3318 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4