1-benzyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-6-ol

• ChemBase编号: 448947
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(N2CC(CN(Cc3ccccc3)CC2)O)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: OC1CN(CCN(C1)c1nc(C)cc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C19H22F3N3O/c1-14-9-16(19(20,21)22)10-18(23-14)25-8-7-24(12-17(26)13-25)11-15-5-3-2-4-6-15/h2-6,9-10,17,26H,7-8,11-13H2,1H3
• InChIKey: MEUDHHLHCMALLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28850564
• LogD (pH = 7.4): 2.405505
• Log P: 3.4085512
• 摩尔折射率: 95.8336 cm^3
• 极化性: 35.39588 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: 3.35
• LOG S: -3.72
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4