1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 841932
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-7-20-18(13-15)17(3)21(27-20)22(26)25-11-9-24(10-12-25)14-19-16(2)5-4-8-23-19/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: MEEKQABNPVEYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0032647
• LogD (pH = 7.4): 3.3200042
• Log P: 3.326019
• 摩尔折射率: 106.7556 cm^3
• 极化性: 41.548428 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.92
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3