3-[(3R,4S)-1-[(5-ethylfuran-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 606834
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: [C@@H]1([C@@H](N2CCOCC2)CCN(C1)Cc1oc(cc1)CC)CCC(=O)O
• Canonical SMILES: CCc1ccc(o1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C19H30N2O4/c1-2-16-4-5-17(25-16)14-20-8-7-18(21-9-11-24-12-10-21)15(13-20)3-6-19(22)23/h4-5,15,18H,2-3,6-14H2,1H3,(H,22,23)/t15-,18+/m1/s1
• InChIKey: JBIPOTHCDHTVQD-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(5-ethylfuran-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(5-ethylfuran-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(5-ethyl-2-furyl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1813526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9646885
• LogD (pH = 7.4): -1.2062144
• Log P: -1.2084876
• 摩尔折射率: 96.4747 cm^3
• 极化性: 37.552517 Å^3
• 极化表面积: 66.15 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: 1.64
• LOG S: -5.23
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7