(3R,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 400304
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C22H33N5O/c1-17-13-18(2)19(21(14-17)27-7-4-6-23-27)15-25-8-5-20(22(28)16-25)26-11-9-24(3)10-12-26/h4,6-7,13-14,20,22,28H,5,8-12,15-16H2,1-3H3/t20-,22-/m1/s1
• InChIKey: FCMTXBDQEBXMBL-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2461023
• LogD (pH = 7.4): 0.002630351
• Log P: 2.2109349
• 摩尔折射率: 115.6431 cm^3
• 极化性: 44.950825 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: 1.66
• LOG S: -1.25
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4