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

• ChemBase编号: 424421
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H26N4O2/c1-13(2)17-8-7-16(21(27)24-17)22(28)26-11-9-15(10-12-26)20-23-18-6-4-5-14(3)19(18)25-20/h4-8,13,15H,9-12H2,1-3H3,(H,23,25)(H,24,27)
• InChIKey: IYJRPJJEPKQLCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.682218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1710796
• LogD (pH = 7.4): 2.5191104
• Log P: 2.5265288
• 摩尔折射率: 110.7385 cm^3
• 极化性: 42.66859 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.88
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3