2-methyl-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 845093
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H24N4O2/c1-12-16(17-14(21-12)4-3-5-15(17)24)19(25)23-9-6-13(7-10-23)18-20-8-11-22(18)2/h8,11,13,21H,3-7,9-10H2,1-2H3
• InChIKey: KZFLIUSXOLNPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydroindol-4-one
• 别名: 2-methyl-3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.904711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42473876
• LogD (pH = 7.4): 1.0879837
• Log P: 1.1206292
• 摩尔折射率: 97.2269 cm^3
• 极化性: 35.99359 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.49
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2