1-(3-methylbut-2-en-1-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 838454
• 分子式: C17H22F3NO
• 平均质量: 313.3578896
• 单一同位素质量: 313.16534899
• SMILES: C(c1cc(C2(CCN(CC=C(C)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CC(=CCN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H22F3NO/c1-13(2)6-9-21-10-7-16(22,8-11-21)14-4-3-5-15(12-14)17(18,19)20/h3-6,12,22H,7-11H2,1-2H3
• InChIKey: GOFLGNWUSBZSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbut-2-en-1-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(3-methylbut-2-en-1-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(3-methyl-2-buten-1-yl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931658
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.58618265
• LogD (pH = 7.4): 2.348852
• Log P: 3.3955655
• 摩尔折射率: 83.3065 cm^3
• 极化性: 30.883673 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.18
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4