1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenoxy)piperidine

• ChemBase编号: 441962
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H25N3O2/c1-14-15(12-19-20(14)2)13-21-10-8-18(9-11-21)23-17-6-4-16(22-3)5-7-17/h4-7,12,18H,8-11,13H2,1-3H3
• InChIKey: LSEIDKQHWSWQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenoxy)piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methoxyphenoxy)piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.46851894
• LogD (pH = 7.4): 1.2995661
• Log P: 2.036604
• 摩尔折射率: 103.1012 cm^3
• 极化性: 35.29019 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.47
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5