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

• ChemBase编号: 765657
• 分子式: C22H30ClF3N4
• 平均质量: 442.9486096
• 单一同位素质量: 442.21110932
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H30ClF3N4/c1-16-20(21(23)29(3)27-16)15-28(2)13-18-7-5-10-30(14-18)11-9-17-6-4-8-19(12-17)22(24,25)26/h4,6,8,12,18H,5,7,9-11,13-15H2,1-3H3
• InChIKey: HHSNDCBPNGIBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-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): -0.050539523
• LogD (pH = 7.4): 2.0524733
• Log P: 4.2128744
• 摩尔折射率: 128.4131 cm^3
• 极化性: 43.80889 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: 4.73
• LOG S: -5.19
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7