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

• ChemBase编号: 624673
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H29N3O3/c1-4-12-25-20(10-11-23-25)22(27)24-13-6-8-18(15-24)21(26)17-7-5-9-19(14-17)28-16(2)3/h5,7,9-11,14,16,18H,4,6,8,12-13,15H2,1-3H3
• InChIKey: ABNGEZQZLKGLMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.241894
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0973847
• LogD (pH = 7.4): 3.0973985
• Log P: 3.0973988
• 摩尔折射率: 120.6589 cm^3
• 极化性: 41.592167 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.9
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7