3-(4-methyl-1H-pyrazol-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 354851
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1n(cc(c1)C)CCC(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C19H25N3O2/c1-15-13-20-22(14-15)12-9-19(23)21-10-7-17(8-11-21)24-18-6-4-3-5-16(18)2/h3-6,13-14,17H,7-12H2,1-2H3
• InChIKey: NUSTUFNYCJVTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(2-methylphenoxy)piperidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(2-methylphenoxy)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4354424
• LogD (pH = 7.4): 2.4355638
• Log P: 2.4355655
• 摩尔折射率: 105.4276 cm^3
• 极化性: 36.14793 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: 3.1
• LOG S: -4.24
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5