2,2-dimethyl-3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)propan-1-ol

• ChemBase编号: 734986
• 分子式: C16H24F3N3O
• 平均质量: 331.3764696
• 单一同位素质量: 331.18714706
• SMILES: C(c1cnc(N2CC(NCC(CO)(C)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: OCC(CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F)(C)C
• InChI: InChI=1S/C16H24F3N3O/c1-15(2,11-23)10-21-13-4-3-7-22(9-13)14-6-5-12(8-20-14)16(17,18)19/h5-6,8,13,21,23H,3-4,7,9-11H2,1-2H3
• InChIKey: ZYWWRSDMUAQQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)propan-1-ol
• 别名: 2,2-dimethyl-3-({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40370652
• LogD (pH = 7.4): 0.6683218
• Log P: 2.7786171
• 摩尔折射率: 84.4695 cm^3
• 极化性: 31.461502 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 3.12
• LOG S: -4.05
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5