3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 392491
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H22N4O2/c26-20-18(8-9-19(23-20)17-6-2-1-3-7-17)21(27)25-11-4-5-16(14-25)13-24-12-10-22-15-24/h1-3,6-10,12,15-16H,4-5,11,13-14H2,(H,23,26)
• InChIKey: FHJLMYXGKVGNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-6-phenyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.109366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4270658
• LogD (pH = 7.4): 0.89053607
• Log P: 0.95966506
• 摩尔折射率: 105.51 cm^3
• 极化性: 39.38103 Å^3
• 极化表面积: 67.23 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: 1.02
• LOG S: -2.71
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4