5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 710327
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H23N3O/c1-16-3-2-4-17(13-16)15-23-9-11-24(12-10-23)21(25)19-5-6-20-18(14-19)7-8-22-20/h2-8,13-14,22H,9-12,15H2,1H3
• InChIKey: RSCILTLFKMDASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-indole
• 别名: 5-{[4-(3-methylbenzyl)piperazin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.915785
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.959268
• LogD (pH = 7.4): 3.3134787
• Log P: 3.4550142
• 摩尔折射率: 101.7202 cm^3
• 极化性: 39.780613 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.92
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3