1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 320189
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H25N3O2/c1-15-4-5-18-16(2)20(26-19(18)14-15)21(25)23-11-6-17(7-12-23)8-13-24-10-3-9-22-24/h3-5,9-10,14,17H,6-8,11-13H2,1-2H3
• InChIKey: WCMDIWLUAWNDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4420276
• LogD (pH = 7.4): 3.442162
• Log P: 3.4421637
• 摩尔折射率: 113.6512 cm^3
• 极化性: 39.558506 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.77
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4