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

• ChemBase编号: 649884
• 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)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C24H27N3O3/c1-29-21-12-8-9-18(15-21)23-19(17-27(25-23)20-10-4-3-5-11-20)16-26-14-7-6-13-22(26)24(28)30-2/h3-5,8-12,15,17,22H,6-7,13-14,16H2,1-2H3
• InChIKey: ATBBWJPDRKAHKD-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-2-carboxylate
• IUPAC传统名: methyl 1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2791348
• LogD (pH = 7.4): 4.4720836
• Log P: 4.562065
• 摩尔折射率: 116.9308 cm^3
• 极化性: 47.196278 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: 4.97
• LOG S: -4.5
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5