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

• ChemBase编号: 313710
• 分子式: C23H33F3N4
• 平均质量: 422.5301296
• 单一同位素质量: 422.26573174
• SMILES: n1(ncc(c1)CN(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H33F3N4/c1-18(2)30-17-21(13-27-30)15-28(3)14-20-7-5-10-29(16-20)11-9-19-6-4-8-22(12-19)23(24,25)26/h4,6,8,12-13,17-18,20H,5,7,9-11,14-16H2,1-3H3
• InChIKey: CWQZGJKLPUCHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl](methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: 1-(1-isopropyl-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): -0.55424964
• LogD (pH = 7.4): 2.101856
• Log P: 4.535832
• 摩尔折射率: 128.1831 cm^3
• 极化性: 43.762768 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.99
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7