3-(4-methylphenyl)-1-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 474064
• 分子式: C30H30N4O
• 平均质量: 462.5854
• 单一同位素质量: 462.2419616
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)CCc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C30H30N4O/c1-22-9-11-23(12-10-22)13-14-28(35)34-18-15-25(16-19-34)29-27(24-6-3-2-4-7-24)21-32-30(33-29)26-8-5-17-31-20-26/h2-12,17,20-21,25H,13-16,18-19H2,1H3
• InChIKey: BHJFUMPEQGOCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methylphenyl)-1-{4-[5-phenyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(4-methylphenyl)propanoyl]-4-piperidinyl}-5-phenyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.476685
• LogD (pH = 7.4): 5.485292
• Log P: 5.485403
• 摩尔折射率: 150.0658 cm^3
• 极化性: 55.540684 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -7.02
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6