1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(4-methoxyphenoxy)piperidine

• ChemBase编号: 688915
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C18H23N3O3/c1-13-12-17(20(2)19-13)18(22)21-10-8-16(9-11-21)24-15-6-4-14(23-3)5-7-15/h4-7,12,16H,8-11H2,1-3H3
• InChIKey: QLHNEFNFFXBMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(4-methoxyphenoxy)piperidine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-(4-methoxyphenoxy)piperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2448891
• LogD (pH = 7.4): 1.245008
• Log P: 1.2450095
• 摩尔折射率: 102.7496 cm^3
• 极化性: 34.78193 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.29
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4