3-{1-[4-(morpholin-4-yl)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 723324
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H26N2O4/c26-22(17-6-8-21(9-7-17)24-11-13-29-14-12-24)25-10-2-5-20(16-25)18-3-1-4-19(15-18)23(27)28/h1,3-4,6-9,15,20H,2,5,10-14,16H2,(H,27,28)
• InChIKey: OXOYMNSMLXCSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(morpholin-4-yl)benzoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[4-(morpholin-4-yl)benzoyl]piperidin-3-yl}benzoic acid
• 别名: 3-[1-(4-morpholin-4-ylbenzoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.041001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.697309
• LogD (pH = 7.4): 0.032401413
• Log P: 3.1675074
• 摩尔折射率: 112.3977 cm^3
• 极化性: 42.03148 Å^3
• 极化表面积: 70.08 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: 2.12
• LOG S: -3.89
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4