2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 786594
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C20H23N3O2/c1-13-8-14(2)20-16(12-25-18(20)9-13)10-19(24)23-7-3-4-15(11-23)17-5-6-21-22-17/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,21,22)
• InChIKey: XVNCLUXCEPEKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.5488825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8961875
• LogD (pH = 7.4): 2.896345
• Log P: 2.896347
• 摩尔折射率: 98.2334 cm^3
• 极化性: 38.001106 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.62
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3