6-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 857462
• 分子式: C29H25N5O
• 平均质量: 459.5417
• 单一同位素质量: 459.20591045
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)c2cc3[nH]ccc3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H25N5O/c35-29(23-9-8-21-12-15-31-26(21)17-23)34-16-4-7-24(19-34)27-25(20-5-2-1-3-6-20)18-32-28(33-27)22-10-13-30-14-11-22/h1-3,5-6,8-15,17-18,24,31H,4,7,16,19H2
• InChIKey: AYSBHVZJNZOIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.056652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.751391
• LogD (pH = 7.4): 4.7539744
• Log P: 4.754008
• 摩尔折射率: 147.3047 cm^3
• 极化性: 55.09691 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: 3.5
• LOG S: -7.47
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4