3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 832385
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(oc(c1)C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H33N3O3/c1-15-13-18(16(2)26-15)20(25)23-7-6-19(17(14-23)5-4-12-24)22-10-8-21(3)9-11-22/h13,17,19,24H,4-12,14H2,1-3H3/t17-,19+/m1/s1
• InChIKey: AGRGOYJOORFQCM-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2,5-dimethyl-3-furoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5050786
• LogD (pH = 7.4): -0.8480711
• Log P: 0.6163144
• 摩尔折射率: 104.7909 cm^3
• 极化性: 39.723267 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.17
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5