2-methyl-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 639272
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C(C)C)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)22-9-6-19-17(22)14-4-7-21(8-5-14)18(24)15-11-20-13(3)10-16(15)23/h6,9-12,14H,4-5,7-8H2,1-3H3,(H,20,23)
• InChIKey: GNBIPGUWNSRNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30590063
• LogD (pH = 7.4): 0.9457598
• Log P: 0.9748329
• 摩尔折射率: 94.3812 cm^3
• 极化性: 35.1694 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.28
• LOG S: -2.67
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3