1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 318478
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)n(ncc1)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H25N3O3/c1-14(2)26-17-8-4-6-15(12-17)19(24)16-7-5-11-23(13-16)20(25)18-9-10-21-22(18)3/h4,6,8-10,12,14,16H,5,7,11,13H2,1-3H3
• InChIKey: RFKOEHPVPBJEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-(2-methylpyrazole-3-carbonyl)piperidine
• 别名: (3-isopropoxyphenyl){1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.241894
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2180533
• LogD (pH = 7.4): 2.2180681
• Log P: 2.2180684
• 摩尔折射率: 111.3863 cm^3
• 极化性: 37.915096 Å^3
• 极化表面积: 64.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.14
• 极化表面积: 64.43 Å^2