2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 420332
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)28-20-9-5-7-18(12-20)22(27)19-8-6-10-24(13-19)21(26)14-25-17(4)11-16(3)23-25/h5,7,9,11-12,15,19H,6,8,10,13-14H2,1-4H3
• InChIKey: LLULZOSOUFKNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]ethanone
• 别名: {1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.246191
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4468818
• LogD (pH = 7.4): 2.4493673
• Log P: 2.449399
• 摩尔折射率: 120.0784 cm^3
• 极化性: 41.721542 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.71
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5