3-[(3R,4S)-1-(furan-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 527334
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)c2occc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1ccco1
• InChI: InChI=1S/C18H27N3O4/c1-19-8-10-20(11-9-19)15-6-7-21(13-14(15)4-5-17(22)23)18(24)16-3-2-12-25-16/h2-3,12,14-15H,4-11,13H2,1H3,(H,22,23)/t14-,15+/m1/s1
• InChIKey: IKXFCMOGVCODPG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(furan-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(furan-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2-furoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.096101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4857872
• LogD (pH = 7.4): -2.4872537
• Log P: -2.476579
• 摩尔折射率: 94.1057 cm^3
• 极化性: 36.126884 Å^3
• 极化表面积: 77.23 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: -0.14
• LOG S: -2.94
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5