[1-(1H-pyrazol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 822672
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: C(c1cc(CC2(CCN(Cc3n[nH]cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1n[nH]cc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c19-18(20,21)15-3-1-2-14(10-15)11-17(13-25)5-8-24(9-6-17)12-16-4-7-22-23-16/h1-4,7,10,25H,5-6,8-9,11-13H2,(H,22,23)
• InChIKey: AXQJDHSDMPBXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-pyrazol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(1H-pyrazol-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(1H-pyrazol-3-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.139915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9513218
• LogD (pH = 7.4): 2.576003
• Log P: 2.9131808
• 摩尔折射率: 91.376 cm^3
• 极化性: 33.828754 Å^3
• 极化表面积: 52.15 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: 2.62
• LOG S: -3.17
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5