3-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 747949
• 分子式: C30H26N4O2
• 平均质量: 474.55304
• 单一同位素质量: 474.20557609
• SMILES: C1(C(=O)N2CC(c3nc(ncc3c3ccccc3)c3ccncc3)CCC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C30H26N4O2/c35-27-17-25(23-10-4-5-11-24(23)27)30(36)34-16-6-9-22(19-34)28-26(20-7-2-1-3-8-20)18-32-29(33-28)21-12-14-31-15-13-21/h1-5,7-8,10-15,18,22,25H,6,9,16-17,19H2
• InChIKey: GGODPXZXPSDWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0548105
• LogD (pH = 7.4): 4.057394
• Log P: 4.0574274
• 摩尔折射率: 148.8696 cm^3
• 极化性: 54.880623 Å^3
• 极化表面积: 76.05 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: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.68
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 4