1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 617021
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H25N3O/c1-14-5-4-6-18(11-14)22-17-7-9-21(10-8-17)13-16-12-19-20(3)15(16)2/h4-6,11-12,17H,7-10,13H2,1-3H3
• InChIKey: CSRIDQZAGNFTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-methylphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18171926
• LogD (pH = 7.4): 1.9515456
• Log P: 2.7076967
• 摩尔折射率: 101.6792 cm^3
• 极化性: 34.546295 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.78
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4