N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

• ChemBase编号: 527632
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: c1(n(ncc1)C)C(NC1CCN(c2ncc(C(F)(F)F)cc2)CC1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N5/c1-3-15(16-6-9-23-25(16)2)24-14-7-10-26(11-8-14)17-5-4-13(12-22-17)18(19,20)21/h4-6,9,12,14-15,24H,3,7-8,10-11H2,1-2H3
• InChIKey: SNTYJBSSBSCTDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25390086
• LogD (pH = 7.4): 1.3850706
• Log P: 2.9911132
• 摩尔折射率: 107.1096 cm^3
• 极化性: 35.294586 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.53
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6