4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]benzoic acid

• ChemBase编号: 830415
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(CCN(Cc2ccc(C(=O)O)cc2)CCC1)C1CCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(22)16-8-6-15(7-9-16)14-19-10-3-11-20(13-12-19)17-4-1-2-5-17/h6-9,17H,1-5,10-14H2,(H,21,22)
• InChIKey: WAKIKEGREJIFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]benzoic acid
• 别名: 4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5639322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15070693
• LogD (pH = 7.4): 0.09840788
• Log P: 0.099731624
• 摩尔折射率: 89.1856 cm^3
• 极化性: 34.50129 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.83
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4