N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 671683
• 分子式: C21H22F3N5
• 平均质量: 401.4280896
• 单一同位素质量: 401.18273039
• SMILES: C(c1cnc(N2CC(NCc3cc(n4nccc4)ccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1cccc(c1)n1cccn1)(F)F
• InChI: InChI=1S/C21H22F3N5/c22-21(23,24)17-7-8-20(26-14-17)28-10-2-5-18(15-28)25-13-16-4-1-6-19(12-16)29-11-3-9-27-29/h1,3-4,6-9,11-12,14,18,25H,2,5,10,13,15H2
• InChIKey: VHZVRWJXSPZZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0605109
• LogD (pH = 7.4): 2.1054919
• Log P: 4.247376
• 摩尔折射率: 107.5268 cm^3
• 极化性: 40.033592 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: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.62
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5