2-(4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 423032
• 分子式: C20H26FN3
• 平均质量: 327.4389432
• 单一同位素质量: 327.21107607
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2ccc(cc2)CCN)CCC1
• Canonical SMILES: NCCc1ccc(cc1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3/c21-19-6-8-20(9-7-19)24-13-1-12-23(14-15-24)16-18-4-2-17(3-5-18)10-11-22/h2-9H,1,10-16,22H2
• InChIKey: GSUNOHZPWJULTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9341245
• LogD (pH = 7.4): -0.62734383
• Log P: 3.2699738
• 摩尔折射率: 99.4595 cm^3
• 极化性: 37.698147 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.06
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 5