3-chloro-4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenol

• ChemBase编号: 599854
• 分子式: C19H22ClFN2O
• 平均质量: 348.8421832
• 单一同位素质量: 348.14046923
• SMILES: c1(c(cc(cc1)O)Cl)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1ccc(cc1Cl)O
• InChI: InChI=1S/C19H22ClFN2O/c20-19-12-18(24)7-4-16(19)14-23-9-1-8-22(10-11-23)13-15-2-5-17(21)6-3-15/h2-7,12,24H,1,8-11,13-14H2
• InChIKey: WPSQZTBQTTYMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenol
• IUPAC传统名: 3-chloro-4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenol
• 别名: 3-chloro-4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.922696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1598009
• LogD (pH = 7.4): 2.9253266
• Log P: 3.4602995
• 摩尔折射率: 97.1309 cm^3
• 极化性: 37.256798 Å^3
• 极化表面积: 26.71 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: 3.38
• LOG S: -3.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4