2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 711378
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: N1(Cc2c(C(C1)O)cccc2)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: OC1CN(Cc2c1cccc2)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)15-5-6-19(24-11-15)25-9-7-16(8-10-25)26-12-14-3-1-2-4-17(14)18(27)13-26/h1-6,11,16,18,27H,7-10,12-13H2
• InChIKey: LYQWSXUEMNOXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.05389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28015724
• LogD (pH = 7.4): 2.1585755
• Log P: 3.2080948
• 摩尔折射率: 99.1977 cm^3
• 极化性: 36.57848 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.9
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3