4-methoxy-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine

• ChemBase编号: 452676
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)c1cc(nn1C)CC(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-16(2)14-18-15-19(23(3)22-18)20(25)24-12-10-21(26-4,11-13-24)17-8-6-5-7-9-17/h5-9,15-16H,10-14H2,1-4H3
• InChIKey: UYABNFLFHVFFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-phenylpiperidine
• IUPAC传统名: 4-methoxy-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-phenylpiperidine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-methoxy-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7919364
• LogD (pH = 7.4): 2.79202
• Log P: 2.792021
• 摩尔折射率: 115.0564 cm^3
• 极化性: 39.6236 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5