4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]azepan-4-ol

• ChemBase编号: 755646
• 分子式: C15H22F3N3O
• 平均质量: 317.3498896
• 单一同位素质量: 317.171497
• SMILES: C(c1cnc(N2CCC(CN(C)C)(O)CCC2)cc1)(F)(F)F
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C15H22F3N3O/c1-20(2)11-14(22)6-3-8-21(9-7-14)13-5-4-12(10-19-13)15(16,17)18/h4-5,10,22H,3,6-9,11H2,1-2H3
• InChIKey: VUOCKTTWNSKZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)pyridin-2-yl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4530615
• LogD (pH = 7.4): 0.055243053
• Log P: 2.1137588
• 摩尔折射率: 80.8945 cm^3
• 极化性: 29.642408 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: 2.39
• LOG S: -2.55
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4