1-[(2-fluorophenyl)methyl]-N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 315229
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c2c(OC)cccc2)ncc(CN(C2CN(Cc3c(F)cccc3)CCC2)C)cn1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H29FN4O/c1-29(21-9-7-13-30(18-21)17-20-8-3-5-11-23(20)26)16-19-14-27-25(28-15-19)22-10-4-6-12-24(22)31-2/h3-6,8,10-12,14-15,21H,7,9,13,16-18H2,1-2H3
• InChIKey: MDDZSBZVRMZBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylpiperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methylpiperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-{[2-(2-methoxyphenyl)-5-pyrimidinyl]methyl}-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4709699
• LogD (pH = 7.4): 3.2933843
• Log P: 4.443422
• 摩尔折射率: 133.1986 cm^3
• 极化性: 47.638935 Å^3
• 极化表面积: 41.49 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: 4.0
• LOG S: -2.97
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6