3-[(3R,4S)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 824377
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(n(nc1)CCC)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C21H37N5O2/c1-4-8-26-17(2)19(15-22-26)21(28)25-9-7-20(18(16-25)6-5-14-27)24-12-10-23(3)11-13-24/h15,18,20,27H,4-14,16H2,1-3H3/t18-,20+/m1/s1
• InChIKey: ZRCRPTDVWISMBQ-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]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): -2.5381813
• LogD (pH = 7.4): -0.88142073
• Log P: 0.583698
• 摩尔折射率: 125.3038 cm^3
• 极化性: 43.341484 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.97
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7