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

• ChemBase编号: 681332
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCCN1CCOCC1
• InChI: InChI=1S/C20H28N2O4/c23-19(4-2-9-21-11-13-26-14-12-21)22-10-1-3-18(15-22)16-5-7-17(8-6-16)20(24)25/h5-8,18H,1-4,9-15H2,(H,24,25)
• InChIKey: QKKNTNSXZGPONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.06694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9838226
• LogD (pH = 7.4): -1.30477
• Log P: -0.99044544
• 摩尔折射率: 100.182 cm^3
• 极化性: 38.572536 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6