(2S)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-methyl-2-phenylpiperazine

• ChemBase编号: 857518
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H28N4O/c1-18-15-19(2)28(25-18)16-20-9-11-22(12-10-20)24(29)27-14-13-26(3)17-23(27)21-7-5-4-6-8-21/h4-12,15,23H,13-14,16-17H2,1-3H3/t23-/m1/s1
• InChIKey: DRYZOPURUNBCOJ-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9779396
• LogD (pH = 7.4): 3.2686253
• Log P: 3.3858626
• 摩尔折射率: 128.5199 cm^3
• 极化性: 44.452435 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4