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

• ChemBase编号: 522218
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-27-21-11-6-8-18(14-21)23-19(15-25-13-7-12-22(17-25)28-2)16-26(24-23)20-9-4-3-5-10-20/h3-6,8-11,14,16,22H,7,12-13,15,17H2,1-2H3
• InChIKey: SJCUQPYQDQQOGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.322521
• LogD (pH = 7.4): 3.0479608
• Log P: 4.2944546
• 摩尔折射率: 112.4445 cm^3
• 极化性: 45.31945 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: 4.37
• LOG S: -4.0
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4