1-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 500899
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-3-13-25-17(2)20(15-23-25)22(27)24-14-7-10-19(16-24)21(26)12-11-18-8-5-4-6-9-18/h4-6,8-9,15,19H,3,7,10-14,16H2,1-2H3
• InChIKey: ILLISZBARWYBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.652193
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.615498
• LogD (pH = 7.4): 3.6155415
• Log P: 3.6155422
• 摩尔折射率: 119.3574 cm^3
• 极化性: 40.85103 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7