3-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridin-2-amine

• ChemBase编号: 713079
• 分子式: C16H16ClF3N4
• 平均质量: 356.7732496
• 单一同位素质量: 356.10155887
• SMILES: C(c1cnc(N2CC(Nc3ncccc3Cl)CCC2)cc1)(F)(F)F
• Canonical SMILES: Clc1cccnc1NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H16ClF3N4/c17-13-4-1-7-21-15(13)23-12-3-2-8-24(10-12)14-6-5-11(9-22-14)16(18,19)20/h1,4-7,9,12H,2-3,8,10H2,(H,21,23)
• InChIKey: HWEYEVGYSRFEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridin-2-amine
• IUPAC传统名: 3-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridin-2-amine
• 别名: 3-chloro-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.73264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.78089
• LogD (pH = 7.4): 4.052577
• Log P: 4.0568166
• 摩尔折射率: 89.0723 cm^3
• 极化性: 31.916174 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.62
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3