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

• ChemBase编号: 845131
• 分子式: C20H28ClN5O
• 平均质量: 389.92222
• 单一同位素质量: 389.19823822
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClN5O/c1-24-8-10-26(11-9-24)18-6-7-25(14-19(18)27)13-16-12-22-23-20(16)15-2-4-17(21)5-3-15/h2-5,12,18-19,27H,6-11,13-14H2,1H3,(H,22,23)/t18-,19-/m1/s1
• InChIKey: QAWJGRKGVZVVFR-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.08023
• LogD (pH = 7.4): 0.27321061
• Log P: 2.039578
• 摩尔折射率: 110.4554 cm^3
• 极化性: 43.946945 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.12
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4