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

• ChemBase编号: 464255
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: C(c1cc(C2(CCN(CC2)Cc2ccncc2)O)ccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)Cc1ccncc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O/c19-18(20,21)16-3-1-2-15(12-16)17(24)6-10-23(11-7-17)13-14-4-8-22-9-5-14/h1-5,8-9,12,24H,6-7,10-11,13H2
• InChIKey: UCXYTYKEHJVXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(4-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): -0.048600975
• LogD (pH = 7.4): 1.7265115
• Log P: 2.54112
• 摩尔折射率: 86.644 cm^3
• 极化性: 32.47184 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