1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 348374
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C1(C(=O)O)CN(C2CCOCC2)CCN(C1)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C1CCOCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c19-16-3-1-14(2-4-16)11-20-7-8-21(13-15(12-20)18(22)23)17-5-9-24-10-6-17/h1-4,15,17H,5-13H2,(H,22,23)
• InChIKey: JQOTWTLXAOIDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.892558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3519027
• LogD (pH = 7.4): -1.2007037
• Log P: -1.2010837
• 摩尔折射率: 90.1836 cm^3
• 极化性: 34.906937 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4