2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetic acid

• ChemBase编号: 515004
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C19H20N2O4/c1-13-18(16(7-8-20-13)14-5-3-2-4-6-14)19(24)21-9-10-25-12-15(21)11-17(22)23/h2-8,15H,9-12H2,1H3,(H,22,23)
• InChIKey: KUJBJYZIZSZYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(2-methyl-4-phenylpyridine-3-carbonyl)morpholin-3-yl]acetic acid
• 别名: {4-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.07970841
• LogD (pH = 7.4): -1.6789182
• Log P: 0.22160688
• 摩尔折射率: 92.0293 cm^3
• 极化性: 36.500813 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.0339327
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5