1-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 650206
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)cn(nc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-21-13-17(12-20-21)19(24)22-11-5-8-16(14-22)18(23)10-9-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,5,8-11,14H2,1H3
• InChIKey: BIOTUCIGTKXKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.655
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5366366
• LogD (pH = 7.4): 2.5366502
• Log P: 2.5366504
• 摩尔折射率: 104.9351 cm^3
• 极化性: 35.4068 Å^3
• 极化表面积: 55.2 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: 0.8
• LOG S: -2.26
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5