2-methoxy-5-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

• ChemBase编号: 723126
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(OCCC1)CN1CCCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H30N2O4/c1-25-19-7-6-16(12-18(19)20(23)24)13-22-10-5-11-26-17(15-22)14-21-8-3-2-4-9-21/h6-7,12,17H,2-5,8-11,13-15H2,1H3,(H,23,24)
• InChIKey: SKRAGPPFTJZSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• 别名: 2-methoxy-5-{[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

理论计算性质

JChem

• Log P: -0.57908005
• 摩尔折射率: 102.0913 cm^3
• 极化性: 39.558216 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.2073915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5765636
• LogD (pH = 7.4): -0.60042995

Provided by Chembridge

• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1