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

• ChemBase编号: 696732
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H26N4O2/c1-13-11-16(12-14(2)22-13)24-7-9-25(10-8-24)21(27)19-15(3)23-17-5-4-6-18(26)20(17)19/h11-12,23H,4-10H2,1-3H3
• InChIKey: PSGNRBNARADQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.901111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5054398
• LogD (pH = 7.4): -0.20612098
• Log P: 1.4059639
• 摩尔折射率: 106.7132 cm^3
• 极化性: 39.3359 Å^3
• 极化表面积: 69.3 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: 0.41
• LOG S: -2.22
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2