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

• ChemBase编号: 788749
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(cc3)CC)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CCc1ccc(o1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O3/c1-3-17-5-6-18(26-17)15-22-9-8-19(16(14-22)4-7-20(24)25)23-12-10-21(2)11-13-23/h5-6,16,19H,3-4,7-15H2,1-2H3,(H,24,25)/t16-,19+/m1/s1
• InChIKey: GULAWLRWGIFYAY-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.303685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.319282
• LogD (pH = 7.4): -1.5908861
• Log P: -1.298589
• 摩尔折射率: 103.4503 cm^3
• 极化性: 40.212807 Å^3
• 极化表面积: 60.16 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: 1.36
• LOG S: -5.08
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7