3-[(dimethylamino)methyl]-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol

• ChemBase编号: 508386
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(C(F)(F)F)c2c(c(N3CC(CN(C)C)(O)CCC3)ccn2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)c1ccnc2c1cccc2C(F)(F)F)C
• InChI: InChI=1S/C18H22F3N3O/c1-23(2)11-17(25)8-4-10-24(12-17)15-7-9-22-16-13(15)5-3-6-14(16)18(19,20)21/h3,5-7,9,25H,4,8,10-12H2,1-2H3
• InChIKey: NWLGOYFMJNBEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[8-(trifluoromethyl)-4-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.02825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3469918
• LogD (pH = 7.4): 1.0772161
• Log P: 2.8346686
• 摩尔折射率: 91.7938 cm^3
• 极化性: 35.17923 Å^3
• 极化表面积: 39.6 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: 2.0
• LOG S: -2.48
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4