2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 506904
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1(c(c(nc1)C)C)CC(=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)Cn1cnc(c1C)C
• InChI: InChI=1S/C20H35N5O2/c1-16-17(2)25(15-21-16)14-20(27)24-7-6-19(18(13-24)5-4-12-26)23-10-8-22(3)9-11-23/h15,18-19,26H,4-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: XNXQEDJHNOTXKP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: 3-[(3R*,4S*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-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): -4.7684007
• LogD (pH = 7.4): -2.32887
• Log P: -0.6665158
• 摩尔折射率: 108.3992 cm^3
• 极化性: 41.721165 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: -0.42
• LOG S: -2.9
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 6