3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 325219
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c2n(nc1)cccc2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H31N5O2/c1-23-10-12-24(13-11-23)19-7-9-25(16-17(19)5-4-14-27)21(28)18-15-22-26-8-3-2-6-20(18)26/h2-3,6,8,15,17,19,27H,4-5,7,9-14,16H2,1H3/t17-,19+/m1/s1
• InChIKey: BBFQMCDOIKOKMA-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)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): -2.5055368
• LogD (pH = 7.4): -0.84290195
• Log P: 0.6068834
• 摩尔折射率: 121.898 cm^3
• 极化性: 42.944668 Å^3
• 极化表面积: 64.32 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: -0.89
• LOG S: -2.56
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5