4-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)pyrimidine

• ChemBase编号: 851483
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(CC(c2ncncc2)CCC1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)COc1cccc(c1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C22H24N4O/c1-2-10-24-20(7-1)16-27-21-8-3-5-18(13-21)14-26-12-4-6-19(15-26)22-9-11-23-17-25-22/h1-3,5,7-11,13,17,19H,4,6,12,14-16H2
• InChIKey: HECOQAFJXKTZKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-{1-[3-(pyridin-2-ylmethoxy)benzyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.060487416
• LogD (pH = 7.4): 1.8115048
• Log P: 2.9787133
• 摩尔折射率: 105.8954 cm^3
• 极化性: 41.118786 Å^3
• 极化表面积: 51.14 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: 1.78
• LOG S: -1.04
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6