N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 771920
• 分子式: C24H22F3N5
• 平均质量: 437.4601896
• 单一同位素质量: 437.18273039
• SMILES: C(c1cnc(N2CC(NCc3ccc(C#Cc4cncnc4)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1ccc(cc1)C#Cc1cncnc1)(F)F
• InChI: InChI=1S/C24H22F3N5/c25-24(26,27)21-9-10-23(31-15-21)32-11-1-2-22(16-32)30-14-19-6-3-18(4-7-19)5-8-20-12-28-17-29-13-20/h3-4,6-7,9-10,12-13,15,17,22,30H,1-2,11,14,16H2
• InChIKey: CVVDLZANZXAHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-[4-(5-pyrimidinylethynyl)benzyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.20225
• LogD (pH = 7.4): 2.3957374
• Log P: 4.3591166
• 摩尔折射率: 113.666 cm^3
• 极化性: 43.3413 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.95
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6