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

• ChemBase编号: 833215
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(ncc(CN2CC(C(=O)Cc3ccccc3)CCC2)cn1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O/c28-22(13-18-7-2-1-3-8-18)20-9-6-12-27(17-20)16-19-14-25-23(26-15-19)21-10-4-5-11-24-21/h1-5,7-8,10-11,14-15,20H,6,9,12-13,16-17H2
• InChIKey: WQPHAWBJWLTNBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 2-phenyl-1-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)ethanone
• 别名: 2-phenyl-1-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.401746
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6996849
• LogD (pH = 7.4): 3.4199393
• Log P: 3.9179084
• 摩尔折射率: 120.6481 cm^3
• 极化性: 43.14813 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.16
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6