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

• ChemBase编号: 761022
• 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(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H25N3O2/c1-14-4-5-18-16(3)20(26-19(18)10-14)21(25)23-8-6-17(7-9-23)13-24-12-15(2)11-22-24/h4-5,10-12,17H,6-9,13H2,1-3H3
• InChIKey: FEXQVYWVAZEEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5888467
• LogD (pH = 7.4): 3.5889688
• Log P: 3.5889702
• 摩尔折射率: 114.0144 cm^3
• 极化性: 39.480137 Å^3
• 极化表面积: 51.27 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: 0
• Log P: 2.61
• LOG S: -3.99
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3