4-(methoxymethyl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine

• ChemBase编号: 677866
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(c2ccc(c3ncnc(c3)COC)cc2)C)CCCCC1
• Canonical SMILES: COCc1ncnc(c1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C19H25N3O/c1-15(22-10-4-3-5-11-22)16-6-8-17(9-7-16)19-12-18(13-23-2)20-14-21-19/h6-9,12,14-15H,3-5,10-11,13H2,1-2H3
• InChIKey: JXHQCYWOCXVXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine
• 别名: 4-(methoxymethyl)-6-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16749284
• LogD (pH = 7.4): 1.0069349
• Log P: 3.2483976
• 摩尔折射率: 93.6349 cm^3
• 极化性: 37.59722 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.34
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5