4-{1-[2-(morpholin-4-yl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 621741
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(c1ccc(C2CN(CCN3CCOCC3)CCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)CCN1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c21-18(22)16-5-3-15(4-6-16)17-2-1-7-20(14-17)9-8-19-10-12-23-13-11-19/h3-6,17H,1-2,7-14H2,(H,21,22)
• InChIKey: LPTYPSUGLFVPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(morpholin-4-yl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(morpholin-4-yl)ethyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6016932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75321263
• LogD (pH = 7.4): -0.7364331
• Log P: -0.7344751
• 摩尔折射率: 91.0465 cm^3
• 极化性: 35.117275 Å^3
• 极化表面积: 53.01 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: 2.24
• LOG S: -3.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5