6-[4-(3,5-dimethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 481006
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H21N5O/c1-14-3-5-18-17(11-14)15(2)20(24-18)21(27)26-9-7-25(8-10-26)19-6-4-16(12-22)13-23-19/h3-6,11,13,24H,7-10H2,1-2H3
• InChIKey: MRERAMRFDRULRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3,5-dimethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(3,5-dimethyl-1H-indole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-{4-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.745206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2875254
• LogD (pH = 7.4): 3.2879596
• Log P: 3.2879653
• 摩尔折射率: 106.403 cm^3
• 极化性: 40.205334 Å^3
• 极化表面积: 76.02 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: 1.41
• LOG S: -3.29
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2