methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 697754
• 分子式: C21H29F3N4
• 平均质量: 394.4769696
• 单一同位素质量: 394.23443161
• SMILES: c1(cn(nc1)C)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4/c1-26(14-19-12-25-27(2)15-19)13-18-6-4-9-28(16-18)10-8-17-5-3-7-20(11-17)21(22,23)24/h3,5,7,11-12,15,18H,4,6,8-10,13-14,16H2,1-2H3
• InChIKey: FDBZHGXIESWZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.333302
• LogD (pH = 7.4): 1.3248712
• Log P: 3.762449
• 摩尔折射率: 119.0157 cm^3
• 极化性: 40.097168 Å^3
• 极化表面积: 24.3 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: 3.58
• LOG S: -4.05
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7