dimethyl(2-{2-[1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 834288
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)oc2c(c1)cc(cc2)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(o1)ccc(c2)C)C
• InChI: InChI=1S/C22H28N4O2/c1-16-6-7-19-18(13-16)14-20(28-19)22(27)26-9-4-5-17(15-26)21-23-8-10-25(21)12-11-24(2)3/h6-8,10,13-14,17H,4-5,9,11-12,15H2,1-3H3
• InChIKey: VIEWYCVKXGTJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(5-methyl-1-benzofuran-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9484726
• LogD (pH = 7.4): 1.0070001
• Log P: 2.536309
• 摩尔折射率: 110.6431 cm^3
• 极化性: 43.010696 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.1
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5