4-{[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid

• ChemBase编号: 466004
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CC)CC(C1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CC(C1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-2-19-9-13(5-8-16(19)21)17(22)20-10-15(11-20)25-14-6-3-12(4-7-14)18(23)24/h3-4,6-7,13,15H,2,5,8-11H2,1H3,(H,23,24)
• InChIKey: GXUPJPKEQIJQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid
• IUPAC传统名: 4-{[1-(1-ethyl-6-oxopiperidine-3-carbonyl)azetidin-3-yl]oxy}benzoic acid
• 别名: 4-({1-[(1-ethyl-6-oxo-3-piperidinyl)carbonyl]-3-azetidinyl}oxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.3546133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5192329
• LogD (pH = 7.4): -2.268191
• Log P: 0.65437955
• 摩尔折射率: 89.7153 cm^3
• 极化性: 34.622128 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5