1-{3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 662592
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: N1(c2c(CNCc3cc(C(F)(F)F)ccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)16-6-1-4-14(10-16)11-23-12-15-5-2-8-24-18(15)25-9-3-7-17(26)13-25/h1-2,4-6,8,10,17,23,26H,3,7,9,11-13H2
• InChIKey: XUVJHEBLAIQJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• 别名: 1-[3-({[3-(trifluoromethyl)benzyl]amino}methyl)-2-pyridinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7087937
• LogD (pH = 7.4): 2.4684608
• Log P: 3.3942077
• 摩尔折射率: 95.981 cm^3
• 极化性: 35.46364 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: 2.51
• LOG S: -4.45
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5