4-[1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 331737
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(CC(c2ncncc2)CCC1)Cc1ccc(cc1)OCCn1cncc1
• Canonical SMILES: C1CN(Cc2ccc(cc2)OCCn2cncc2)CC(C1)c1ccncn1
• InChI: InChI=1S/C21H25N5O/c1-2-19(21-7-8-22-16-24-21)15-26(10-1)14-18-3-5-20(6-4-18)27-13-12-25-11-9-23-17-25/h3-9,11,16-17,19H,1-2,10,12-15H2
• InChIKey: KDACUXKQTQASDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 4-[1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)piperidin-3-yl]pyrimidine
• 别名: 4-(1-{4-[2-(1H-imidazol-1-yl)ethoxy]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): -1.1595427
• LogD (pH = 7.4): 1.0441216
• Log P: 2.2973676
• 摩尔折射率: 105.9024 cm^3
• 极化性: 40.585835 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.86
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7