2-[2-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetic acid

• ChemBase编号: 787941
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(CN2CCN(Cc3ccc(F)cc3)CCC2)c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c22-19-8-6-17(7-9-19)14-23-10-3-11-24(13-12-23)15-18-4-1-2-5-20(18)27-16-21(25)26/h1-2,4-9H,3,10-16H2,(H,25,26)
• InChIKey: SSOIFUAEBUUGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxyacetic acid
• 别名: (2-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4343288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22641832
• LogD (pH = 7.4): 0.2612585
• Log P: 0.27079603
• 摩尔折射率: 102.893 cm^3
• 极化性: 39.659065 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7