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

• ChemBase编号: 336036
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(nn(c1)C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H33N5O2/c1-15-17(14-22(3)20-15)19(26)24-7-6-18(16(13-24)5-4-12-25)23-10-8-21(2)9-11-23/h14,16,18,25H,4-13H2,1-3H3/t16-,18+/m1/s1
• InChIKey: DSJADFFERBJPDL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-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): -3.4794304
• LogD (pH = 7.4): -1.8185711
• Log P: -0.36382356
• 摩尔折射率: 115.473 cm^3
• 极化性: 39.662014 Å^3
• 极化表面积: 64.84 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: -1.52
• LOG S: -1.86
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5