1,4,6-trimethyl-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 759380
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H26N4O2/c1-13-6-5-7-17-19(13)24-20(23-17)16-8-10-26(11-9-16)22(28)18-14(2)12-15(3)25(4)21(18)27/h5-7,12,16H,8-11H2,1-4H3,(H,23,24)
• InChIKey: IESRDZUKXFPQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1,4,6-trimethyl-3-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7506238
• LogD (pH = 7.4): 2.098848
• Log P: 2.106071
• 摩尔折射率: 110.9216 cm^3
• 极化性: 42.66859 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.93
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2