5-acetyl-3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 619846
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H26N4O3/c1-13-17(14(2)26)10-18(20(27)23-13)21(28)25-8-3-4-16(12-25)19-22-7-9-24(19)11-15-5-6-15/h7,9-10,15-16H,3-6,8,11-12H2,1-2H3,(H,23,27)
• InChIKey: OCVNXILBMXMASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.188995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.020921037
• LogD (pH = 7.4): 0.61631596
• Log P: 0.6457243
• 摩尔折射率: 106.981 cm^3
• 极化性: 40.0556 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.08
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5