1-(6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyridin-2-yl)ethan-1-ol

• ChemBase编号: 775203
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1c(N2CCN(Cc3ccc(F)cc3)CCC2)cccc1C(O)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C19H24FN3O/c1-15(24)18-4-2-5-19(21-18)23-11-3-10-22(12-13-23)14-16-6-8-17(20)9-7-16/h2,4-9,15,24H,3,10-14H2,1H3
• InChIKey: CCIPODQLAQRISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyridin-2-yl)ethanol
• 别名: 1-{6-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-2-pyridinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.157873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4970061
• LogD (pH = 7.4): 2.3370972
• Log P: 3.1152155
• 摩尔折射率: 95.1753 cm^3
• 极化性: 35.954483 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: 1.88
• LOG S: -2.2
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4