2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 699669
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: n1(nc(c(c1C)CC(=O)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C23H33N5O2/c1-17-20(18(2)28(24-17)19-7-5-4-6-8-19)15-23(30)27-10-9-21(22(29)16-27)26-13-11-25(3)12-14-26/h4-8,21-22,29H,9-16H2,1-3H3/t21-,22-/m1/s1
• InChIKey: FJVMDICBBFFNPQ-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8817352
• LogD (pH = 7.4): -0.10940318
• Log P: 0.85178465
• 摩尔折射率: 119.6824 cm^3
• 极化性: 46.4505 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.56
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 4