1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 406871
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H29N3O3/c1-5-19-15(4)20(24-23-19)22(27)25-11-7-9-17(13-25)21(26)16-8-6-10-18(12-16)28-14(2)3/h6,8,10,12,14,17H,5,7,9,11,13H2,1-4H3,(H,23,24)
• InChIKey: GKPHJLFMNQFGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(3-isopropoxybenzoyl)piperidine
• 别名: {1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 11.709393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.439606
• LogD (pH = 7.4): 3.4396975
• Log P: 3.4397197
• 摩尔折射率: 110.4299 cm^3
• 极化性: 41.516415 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.38
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4