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

• ChemBase编号: 833875
• 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(nn(c1C)CC)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H37N5O2/c1-5-26-17(3)20(16(2)22-26)21(28)25-9-8-19(18(15-25)7-6-14-27)24-12-10-23(4)11-13-24/h18-19,27H,5-15H2,1-4H3/t18-,19+/m1/s1
• InChIKey: CCFPSIFNBXQIMB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-ethyl-3,5-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-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(1-ethyl-3,5-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): -2.92817
• LogD (pH = 7.4): -1.2700734
• Log P: 0.19254573
• 摩尔折射率: 125.3713 cm^3
• 极化性: 43.2622 Å^3
• 极化表面积: 64.84 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: -0.53
• LOG S: -2.91
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6