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

• ChemBase编号: 374714
• 分子式: C21H21F4N5
• 平均质量: 419.4185528
• 单一同位素质量: 419.17330858
• SMILES: C(c1cnc(N2CC(NCc3c(n4nccc4)ccc(c3)F)CCC2)cc1)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F)n1cccn1
• InChI: InChI=1S/C21H21F4N5/c22-17-5-6-19(30-10-2-8-28-30)15(11-17)12-26-18-3-1-9-29(14-18)20-7-4-16(13-27-20)21(23,24)25/h2,4-8,10-11,13,18,26H,1,3,9,12,14H2
• InChIKey: IIXBCEDWBSCOIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-[5-fluoro-2-(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): 1.2696432
• LogD (pH = 7.4): 2.5850208
• Log P: 4.390078
• 摩尔折射率: 107.7432 cm^3
• 极化性: 39.779655 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: 4.82
• LOG S: -6.29
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5