2-(4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 522851
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(CC(=O)O)COCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C19H22N2O4/c22-19(23)11-17-14-24-10-9-21(17)12-15-4-6-18(7-5-15)25-13-16-3-1-2-8-20-16/h1-8,17H,9-14H2,(H,22,23)
• InChIKey: LGJMDZLQQOZMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[4-(2-pyridinylmethoxy)benzyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.14016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7429802
• LogD (pH = 7.4): -1.0707186
• Log P: -0.75273985
• 摩尔折射率: 92.5261 cm^3
• 极化性: 36.433147 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.32
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7