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

• ChemBase编号: 327049
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cc3c(OC(C3)(C)C)cc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H28N4O/c1-20(2)13-17-12-16(4-5-18(17)25-20)14-23-8-10-24(11-9-23)15-19-21-6-7-22(19)3/h4-7,12H,8-11,13-15H2,1-3H3
• InChIKey: ULWGNVVJWABDKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1821345
• LogD (pH = 7.4): 1.8508873
• Log P: 2.2439766
• 摩尔折射率: 101.2717 cm^3
• 极化性: 39.106728 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.39
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4