(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 839647
• 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)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-12-7-8-18(14-22)23-19(15-25-13-6-5-11-21(25)17-27)16-26(24-23)20-9-3-2-4-10-20/h2-4,7-10,12,14,16,21,27H,5-6,11,13,15,17H2,1H3
• InChIKey: OULXNMOLZPKVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.11208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0198213
• LogD (pH = 7.4): 2.701232
• Log P: 4.0958967
• 摩尔折射率: 112.2943 cm^3
• 极化性: 45.2437 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 4.38
• LOG S: -3.98
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5