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

• ChemBase编号: 327798
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)c1cccc(c1)C
• InChI: InChI=1S/C28H30N4O/c1-17-7-5-8-21(13-17)25-15-29-20(4)31-27(25)23-9-6-12-32(16-23)28(33)22-10-11-26-24(14-22)18(2)19(3)30-26/h5,7-8,10-11,13-15,23,30H,6,9,12,16H2,1-4H3
• InChIKey: BNGIZXCKZGOLJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.126425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.300448
• LogD (pH = 7.4): 5.3005724
• Log P: 5.300574
• 摩尔折射率: 133.907 cm^3
• 极化性: 52.74132 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: 4.73
• LOG S: -8.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3