3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]benzoic acid

• ChemBase编号: 683537
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: n1c(c2cc(C(=O)O)ccc2)ccc(CN2CCOCC2)c1
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C17H18N2O3/c20-17(21)15-3-1-2-14(10-15)16-5-4-13(11-18-16)12-19-6-8-22-9-7-19/h1-5,10-11H,6-9,12H2,(H,20,21)
• InChIKey: MXMZVXOMRUVEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]benzoic acid
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]benzoic acid
• 别名: 3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]benzoic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.9618385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3053209
• LogD (pH = 7.4): -0.8962061
• Log P: -0.3125482
• 摩尔折射率: 83.5387 cm^3
• 极化性: 33.396877 Å^3
• 极化表面积: 62.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.61
• 极化表面积: 62.66 Å^2