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

• ChemBase编号: 621104
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)22-11-8-19-16(22)14-6-9-21(10-7-14)18(24)15-5-4-13(3)20-17(15)23/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H,20,23)
• InChIKey: URAWTZOCTTUKQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.049008846
• LogD (pH = 7.4): 0.6887066
• Log P: 0.71794313
• 摩尔折射率: 94.8101 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: 0.14
• LOG S: -3.02
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3