(3R,4R)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 336859
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(nc(cc1C)C)c1cc(CN2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)ccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H33N5O/c1-17-13-18(2)27(23-17)20-6-4-5-19(14-20)15-25-8-7-21(22(28)16-25)26-11-9-24(3)10-12-26/h4-6,13-14,21-22,28H,7-12,15-16H2,1-3H3/t21-,22-/m1/s1
• InChIKey: JSCSYJSIQXVZMN-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7076652
• LogD (pH = 7.4): -0.37810388
• Log P: 1.5150236
• 摩尔折射率: 115.3019 cm^3
• 极化性: 44.945686 Å^3
• 极化表面积: 47.77 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: 1.25
• LOG S: -1.8
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4