3,4,7-trimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 601519
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H27N5O/c1-14-5-6-15(2)19-18(14)16(3)20(23-19)21(27)26-11-9-25(10-12-26)13-17-22-7-8-24(17)4/h5-8,23H,9-13H2,1-4H3
• InChIKey: AHNHHSZDYVKIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-indole
• 别名: 3,4,7-trimethyl-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 14.197876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9805045
• LogD (pH = 7.4): 2.5595002
• Log P: 2.5802307
• 摩尔折射率: 108.8586 cm^3
• 极化性: 41.844044 Å^3
• 极化表面积: 57.16 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: 1.42
• LOG S: -3.08
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3