4-({1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}methyl)benzoic acid

• ChemBase编号: 554046
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1(C(=O)C2(COC)CCC2)CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H27NO4/c1-25-14-20(9-3-10-20)19(24)21-11-2-4-16(13-21)12-15-5-7-17(8-6-15)18(22)23/h5-8,16H,2-4,9-14H2,1H3,(H,22,23)
• InChIKey: SZUWQXHTLMDVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}methyl)benzoic acid
• 别名: 4-[(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-piperidinyl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5667496
• LogD (pH = 7.4): -0.107702374
• Log P: 3.011093
• 摩尔折射率: 95.8522 cm^3
• 极化性: 37.044262 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.25
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6