2-phenyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 528999
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(ncc(CN2CCC(Oc3cnccc3)CC2)cn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc(cn1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-2-5-18(6-3-1)21-23-13-17(14-24-21)16-25-11-8-19(9-12-25)26-20-7-4-10-22-15-20/h1-7,10,13-15,19H,8-9,11-12,16H2
• InChIKey: QQFGUWRVNLWUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-phenyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-phenyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5148204
• LogD (pH = 7.4): 2.2611537
• Log P: 2.7282152
• 摩尔折射率: 112.5034 cm^3
• 极化性: 40.056133 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.98
• LOG S: -3.26
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5