3-[(3R,4S)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 494610
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(cc3)CO)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: OCc1ccc(o1)CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H31N3O4/c1-20-8-10-22(11-9-20)18-6-7-21(12-15(18)2-5-19(24)25)13-16-3-4-17(14-23)26-16/h3-4,15,18,23H,2,5-14H2,1H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: NVRAFQZNLVNKBA-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.242757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.788929
• LogD (pH = 7.4): -3.0952013
• Log P: -2.8403907
• 摩尔折射率: 100.47 cm^3
• 极化性: 39.08056 Å^3
• 极化表面积: 80.39 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: 7
• 质子供体: 2
• Log P: -0.82
• LOG S: -3.23
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 7