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

• ChemBase编号: 492226
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cocc3)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cocc1
• InChI: InChI=1S/C18H29N3O3/c1-19-7-9-21(10-8-19)17-4-6-20(12-15-5-11-24-14-15)13-16(17)2-3-18(22)23/h5,11,14,16-17H,2-4,6-10,12-13H2,1H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: LGVKPLFTDQGZGY-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7835398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8786898
• LogD (pH = 7.4): -2.1764898
• Log P: -1.9153668
• 摩尔折射率: 93.8991 cm^3
• 极化性: 36.609146 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.03
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6