1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 702053
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: C(c1cc(C2(CCN(Cc3cnccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)Cc1cccnc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O/c19-18(20,21)16-5-1-4-15(11-16)17(24)6-9-23(10-7-17)13-14-3-2-8-22-12-14/h1-5,8,11-12,24H,6-7,9-10,13H2
• InChIKey: CAWNIARFYWORJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(3-pyridinylmethyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.037389625
• LogD (pH = 7.4): 1.8055283
• Log P: 2.54112
• 摩尔折射率: 86.644 cm^3
• 极化性: 32.47208 Å^3
• 极化表面积: 36.36 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: 1
• Log P: 1.32
• LOG S: -0.47
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4