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

• ChemBase编号: 633799
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-29-22-10-6-7-19(15-22)23-20(17-27(25-23)21-8-4-3-5-9-21)16-26-13-11-18(12-14-26)24(28)30-2/h3-10,15,17-18H,11-14,16H2,1-2H3
• InChIKey: NESXOLZCKDGGOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5122782
• LogD (pH = 7.4): 3.285346
• Log P: 4.09487
• 摩尔折射率: 117.3408 cm^3
• 极化性: 47.19628 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.89
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5