3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 532073
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-5-6-17(19(25)22-14)20(26)23-10-7-16(8-11-23)18-21-9-12-24(18)13-15-3-2-4-15/h5-6,9,12,15-16H,2-4,7-8,10-11,13H2,1H3,(H,22,25)
• InChIKey: RXPGXUCLUWUZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 3-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48935154
• LogD (pH = 7.4): 1.1390173
• Log P: 1.1697061
• 摩尔折射率: 102.1857 cm^3
• 极化性: 38.12263 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: 0.72
• LOG S: -2.4
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4