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

• ChemBase编号: 324597
• 分子式: C29H25N5O
• 平均质量: 459.5417
• 单一同位素质量: 459.20591045
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCC(c2nc(ncc2c2ccccc2)c2cnccc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C29H25N5O/c35-29(26-17-22-9-4-5-11-25(22)32-26)34-15-12-21(13-16-34)27-24(20-7-2-1-3-8-20)19-31-28(33-27)23-10-6-14-30-18-23/h1-11,14,17-19,21,32H,12-13,15-16H2
• InChIKey: MGGDBPYDPHQFCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.330123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4749775
• LogD (pH = 7.4): 4.48358
• Log P: 4.4836955
• 摩尔折射率: 147.3362 cm^3
• 极化性: 55.10407 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -7.55
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4