3-methoxy-1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 596621
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-25-15-19(16-26-14-6-9-22(17-26)27-2)23(24-25)18-10-12-21(13-11-18)28-20-7-4-3-5-8-20/h3-5,7-8,10-13,15,22H,6,9,14,16-17H2,1-2H3
• InChIKey: CIQSNWYSWOLVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-methoxy-1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperidine
• 别名: 3-methoxy-1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3313419
• LogD (pH = 7.4): 3.0596867
• Log P: 4.2944546
• 摩尔折射率: 122.7638 cm^3
• 极化性: 44.59165 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.88
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5