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

• ChemBase编号: 430218
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: c1(C(=O)N2CC(c3c(c4cc(ccc4)C)cnc(n3)C)CCC2)[nH]c2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1[nH]c2c(c1)cc(cc2)C)c1cccc(c1)C
• InChI: InChI=1S/C27H28N4O/c1-17-6-4-7-20(12-17)23-15-28-19(3)29-26(23)21-8-5-11-31(16-21)27(32)25-14-22-13-18(2)9-10-24(22)30-25/h4,6-7,9-10,12-15,21,30H,5,8,11,16H2,1-3H3
• InChIKey: RVBQQXAWILNZFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.589961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.019551
• LogD (pH = 7.4): 5.0196724
• Log P: 5.0196767
• 摩尔折射率: 128.6348 cm^3
• 极化性: 50.98426 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -7.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3