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

• ChemBase编号: 650284
• 分子式: C26H34N6O
• 平均质量: 446.58776
• 单一同位素质量: 446.27940974
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H34N6O/c1-20-16-21(2)22(24(17-20)32-10-5-9-28-32)18-29-11-7-23(25(33)19-29)30-12-14-31(15-13-30)26-6-3-4-8-27-26/h3-6,8-10,16-17,23,25,33H,7,11-15,18-19H2,1-2H3/t23-,25-/m1/s1
• InChIKey: FGPOOCHFIBHIBM-ILBGXUMGSA-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-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78789645
• LogD (pH = 7.4): 1.7667712
• Log P: 3.47884
• 摩尔折射率: 134.2982 cm^3
• 极化性: 51.41319 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.08
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5