1-methyl-4-({[4-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-4-ol

• ChemBase编号: 683526
• 分子式: C13H18F3N3O
• 平均质量: 289.2967296
• 单一同位素质量: 289.14019687
• SMILES: C(c1cc(ncc1)NCC1(CCN(CC1)C)O)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O/c1-19-6-3-12(20,4-7-19)9-18-11-8-10(2-5-17-11)13(14,15)16/h2,5,8,20H,3-4,6-7,9H2,1H3,(H,17,18)
• InChIKey: HZYVESBBLJFTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({[4-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-4-ol
• IUPAC传统名: 1-methyl-4-({[4-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-4-ol
• 别名: 1-methyl-4-({[4-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.322633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7200184
• LogD (pH = 7.4): -0.389383
• Log P: 0.9611304
• 摩尔折射率: 72.0151 cm^3
• 极化性: 26.012629 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.59
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3