3-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 337817
• 分子式: C30H27N5O
• 平均质量: 473.56828
• 单一同位素质量: 473.22156051
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1CC(c2nc(ncc2c2ccccc2)c2ccncc2)CCC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C30H27N5O/c36-30-25(17-23-9-4-5-11-27(23)33-30)20-35-16-6-10-24(19-35)28-26(21-7-2-1-3-8-21)18-32-29(34-28)22-12-14-31-15-13-22/h1-5,7-9,11-15,17-18,24H,6,10,16,19-20H2,(H,33,36)
• InChIKey: RYZBEQGQWYXERM-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]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 3-({3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.555772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5931985
• LogD (pH = 7.4): 3.1632051
• Log P: 4.9654627
• 摩尔折射率: 154.4262 cm^3
• 极化性: 56.143204 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.08
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5