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

• ChemBase编号: 755198
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H26N2O4/c26-22(18-5-2-8-21(15-18)24-10-12-29-13-11-24)25-9-3-7-20(16-25)17-4-1-6-19(14-17)23(27)28/h1-2,4-6,8,14-15,20H,3,7,9-13,16H2,(H,27,28)
• InChIKey: MCCGMEKGXNONIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.041029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6973082
• LogD (pH = 7.4): 0.032401495
• Log P: 3.1675074
• 摩尔折射率: 112.3977 cm^3
• 极化性: 42.03227 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: 1.91
• LOG S: -3.71
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4