4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzoic acid

• ChemBase编号: 599795
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2ccc(C(=O)O)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H22N2O3/c1-12-4-2-3-9-19(12)15-10-18(11-15)16(20)13-5-7-14(8-6-13)17(21)22/h5-8,12,15H,2-4,9-11H2,1H3,(H,21,22)
• InChIKey: MZKHKSCHNYQZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzoic acid
• IUPAC传统名: 4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]benzoic acid
• 别名: 4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6581087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6185401
• LogD (pH = 7.4): -0.7134163
• Log P: -0.61823964
• 摩尔折射率: 84.4671 cm^3
• 极化性: 32.137833 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3