2-(4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}morpholin-3-yl)acetic acid

• ChemBase编号: 776207
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCOCC1CC(=O)O
• InChI: InChI=1S/C18H26N2O5/c1-13-4-6-19(7-5-13)11-15-2-3-16(25-15)18(23)20-8-9-24-12-14(20)10-17(21)22/h2-3,13-14H,4-12H2,1H3,(H,21,22)
• InChIKey: CEUVVXRDFMBRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}morpholin-3-yl)acetic acid
• 别名: (4-{5-[(4-methyl-1-piperidinyl)methyl]-2-furoyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8414328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8360957
• LogD (pH = 7.4): -1.9145716
• Log P: -1.8334572
• 摩尔折射率: 91.9602 cm^3
• 极化性: 35.32298 Å^3
• 极化表面积: 83.22 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.25
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5