1-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 721421
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)O)CN(Cc2ccc(OC3CCCC3)cc2)CCNC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C18H26N2O3/c21-18(22)15-11-19-9-10-20(13-15)12-14-5-7-17(8-6-14)23-16-3-1-2-4-16/h5-8,15-16,19H,1-4,9-13H2,(H,21,22)
• InChIKey: DQBQUROBNHDKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-[4-(cyclopentyloxy)benzyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6777763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8117708
• LogD (pH = 7.4): -0.4293741
• Log P: -0.31310666
• 摩尔折射率: 89.0734 cm^3
• 极化性: 35.204914 Å^3
• 极化表面积: 61.8 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: -5.72
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5