3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 361194
• 分子式: C21H37N5O2
• 平均质量: 391.55078
• 单一同位素质量: 391.29472545
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H37N5O2/c1-16-19(17(2)23-22-16)6-7-21(28)26-9-8-20(18(15-26)5-4-14-27)25-12-10-24(3)11-13-25/h18,20,27H,4-15H2,1-3H3,(H,22,23)/t18-,20+/m1/s1
• InChIKey: JNSPEEOMZTXVRX-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 3-[(3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.183405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0175674
• LogD (pH = 7.4): -1.3773351
• Log P: 0.13679574
• 摩尔折射率: 114.0591 cm^3
• 极化性: 43.549706 Å^3
• 极化表面积: 75.7 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: 2
• Log P: 0.18
• LOG S: -3.52
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 7