2,3-dimethyl-7-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 559914
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(c2c(c3ccc(cc3)C)cncn2)CCC1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1cncnc1C1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H28N4O/c1-17-9-11-20(12-10-17)24-14-28-16-29-25(24)21-6-5-13-31(15-21)27(32)23-8-4-7-22-18(2)19(3)30-26(22)23/h4,7-12,14,16,21,30H,5-6,13,15H2,1-3H3
• InChIKey: OETUCYDWTIRGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 2,3-dimethyl-7-({3-[5-(4-methylphenyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.084702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.877085
• LogD (pH = 7.4): 4.877099
• Log P: 4.877099
• 摩尔折射率: 129.2826 cm^3
• 极化性: 50.9799 Å^3
• 极化表面积: 61.88 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: 4.23
• LOG S: -7.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3