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

• ChemBase编号: 760602
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c21-18-5-2-1-4-16(18)14-22-10-3-11-23(13-12-22)19(20(25)26)15-6-8-17(24)9-7-15/h1-2,4-9,19,24H,3,10-14H2,(H,25,26)
• InChIKey: QJOPVBHINZEBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2090104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2968081
• LogD (pH = 7.4): 0.33546263
• Log P: 0.34027237
• 摩尔折射率: 98.156 cm^3
• 极化性: 37.74898 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -5.43
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5