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

• ChemBase编号: 382176
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H24N4O2/c1-14-4-5-17-16(12-14)15(2)19(26-17)20(25)24-10-8-23(9-11-24)13-18-21-6-7-22(18)3/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: ZFVITRWOOXGBRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5446591
• LogD (pH = 7.4): 2.1078556
• Log P: 2.1271708
• 摩尔折射率: 101.572 cm^3
• 极化性: 39.245853 Å^3
• 极化表面积: 54.51 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: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.26
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 3