1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 370838
• 分子式: C19H29F3N2O
• 平均质量: 358.4415696
• 单一同位素质量: 358.22319822
• SMILES: C(c1cc(C2(CCN(CC(CN(C)C)(C)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CN(CC(CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)(C)C)C
• InChI: InChI=1S/C19H29F3N2O/c1-17(2,13-23(3)4)14-24-10-8-18(25,9-11-24)15-6-5-7-16(12-15)19(20,21)22/h5-7,12,25H,8-11,13-14H2,1-4H3
• InChIKey: YTZUJTDEPXUGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3540323
• LogD (pH = 7.4): 0.30983305
• Log P: 3.0845988
• 摩尔折射率: 95.8321 cm^3
• 极化性: 36.31981 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.44
• LOG S: -2.89
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6