3-(1-methyl-1H-pyrazol-4-yl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 608671
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1n(cc(c1)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-15-3-6-17(7-4-15)24-18-9-11-22(12-10-18)19(23)8-5-16-13-20-21(2)14-16/h3-4,6-7,13-14,18H,5,8-12H2,1-2H3
• InChIKey: IZJBLNPRUYWDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-(4-methylphenoxy)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2893615
• LogD (pH = 7.4): 2.2894638
• Log P: 2.289465
• 摩尔折射率: 105.511 cm^3
• 极化性: 36.141975 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: 2.55
• LOG S: -3.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5