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

• ChemBase编号: 849129
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cc(oc1C)C(C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C22H37N3O3/c1-16(2)21-14-19(17(3)28-21)22(27)25-8-7-20(18(15-25)6-5-13-26)24-11-9-23(4)10-12-24/h14,16,18,20,26H,5-13,15H2,1-4H3/t18-,20+/m1/s1
• InChIKey: PRCZEDJNNSWNOM-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-isopropyl-2-methylfuran-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(5-isopropyl-2-methyl-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): -1.6170602
• LogD (pH = 7.4): 0.040280934
• Log P: 1.5038096
• 摩尔折射率: 113.7865 cm^3
• 极化性: 43.40044 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.12
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6