1-[4-(4-methylphenoxy)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 638924
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCCn2nccc2)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H25N3O2/c1-16-5-7-17(8-6-16)24-18-9-14-21(15-10-18)19(23)4-2-12-22-13-3-11-20-22/h3,5-8,11,13,18H,2,4,9-10,12,14-15H2,1H3
• InChIKey: FNSOTOZAOIRUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-methylphenoxy)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: 4-(4-methylphenoxy)-1-[4-(1H-pyrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2106688
• LogD (pH = 7.4): 2.2108035
• Log P: 2.2108052
• 摩尔折射率: 105.1414 cm^3
• 极化性: 36.223946 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.02
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6