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

• ChemBase编号: 548889
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-21-8-7-20-18(21)14-23-9-11-24(12-10-23)19(25)16-13-22(2)17-6-4-3-5-15(16)17/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: HQSOIDVVCHYZDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73118794
• LogD (pH = 7.4): 1.3221201
• Log P: 1.3436415
• 摩尔折射率: 98.7542 cm^3
• 极化性: 38.309914 Å^3
• 极化表面积: 46.3 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: 0
• Log P: 0.8
• LOG S: -2.34
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 3