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

• ChemBase编号: 719783
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCN2CCOCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCN1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c22-18(7-9-20-10-12-25-13-11-20)21-8-1-2-17(14-21)15-3-5-16(6-4-15)19(23)24/h3-6,17H,1-2,7-14H2,(H,23,24)
• InChIKey: HZKQLTIIOYKEAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0668893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2555668
• LogD (pH = 7.4): -1.6067129
• Log P: -1.2645085
• 摩尔折射率: 95.427 cm^3
• 极化性: 36.73548 Å^3
• 极化表面积: 70.08 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: 1.72
• LOG S: -3.19
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5