2-(methoxymethyl)-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 707636
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(CC(c2c(C)cccc2)CCC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H25N3O/c1-15-6-3-4-8-18(15)17-7-5-9-22(13-17)12-16-10-20-19(14-23-2)21-11-16/h3-4,6,8,10-11,17H,5,7,9,12-14H2,1-2H3
• InChIKey: CUZMACPUBZNXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[3-(2-methylphenyl)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09727994
• LogD (pH = 7.4): 1.8623964
• Log P: 3.0903015
• 摩尔折射率: 94.0926 cm^3
• 极化性: 36.046013 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: 2.29
• LOG S: -2.42
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5