3-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol

• ChemBase编号: 732431
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H31N3O2/c1-27-18-21(19-28-16-6-5-8-22(28)9-7-17-29)25(26-27)20-12-14-24(15-13-20)30-23-10-3-2-4-11-23/h2-4,10-15,18,22,29H,5-9,16-17,19H2,1H3
• InChIKey: VFMINYFDUZNYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• 别名: 3-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3590487
• LogD (pH = 7.4): 2.8078582
• Log P: 4.673219
• 摩尔折射率: 132.1236 cm^3
• 极化性: 48.20878 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -4.41
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8