methyl(pyrimidin-2-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 559001
• 分子式: C21H27F3N4
• 平均质量: 392.4610896
• 单一同位素质量: 392.21878154
• SMILES: C(c1cc(CCN2CC(CN(Cc3ncccn3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ncccn1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4/c1-27(16-20-25-9-4-10-26-20)14-18-6-3-11-28(15-18)12-8-17-5-2-7-19(13-17)21(22,23)24/h2,4-5,7,9-10,13,18H,3,6,8,11-12,14-16H2,1H3
• InChIKey: RUMBSZLIPVSETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyrimidin-2-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: methyl(pyrimidin-2-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-1-pyrimidin-2-yl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11996662
• LogD (pH = 7.4): 1.7322613
• Log P: 3.8313158
• 摩尔折射率: 106.2873 cm^3
• 极化性: 39.738945 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.86
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8