3-[(3R,4S)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 667327
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C21H36N4O3/c1-22(2)16-18-6-7-20(28-18)21(27)25-9-8-19(17(15-25)5-4-14-26)24-12-10-23(3)11-13-24/h6-7,17,19,26H,4-5,8-16H2,1-3H3/t17-,19+/m1/s1
• InChIKey: BKTNAPJAIJBBSD-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-{5-[(dimethylamino)methyl]-2-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.143343
• LogD (pH = 7.4): -1.8091259
• Log P: -0.001409245
• 摩尔折射率: 112.7892 cm^3
• 极化性: 43.240257 Å^3
• 极化表面积: 63.4 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: -0.62
• LOG S: -2.84
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 7