dimethyl(2-{2-[1-(7-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 465107
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cc2c(o1)c(C)ccc2)C
• InChI: InChI=1S/C22H28N4O2/c1-16-5-4-6-18-15-19(28-20(16)18)22(27)26-10-7-17(8-11-26)21-23-9-12-25(21)14-13-24(2)3/h4-6,9,12,15,17H,7-8,10-11,13-14H2,1-3H3
• InChIKey: MBUKRJSMSTYZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(7-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(7-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(7-methyl-1-benzofuran-2-yl)carbonyl]piperidin-4-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): -1.1157341
• LogD (pH = 7.4): 0.8492
• Log P: 2.3804016
• 摩尔折射率: 110.7971 cm^3
• 极化性: 43.012478 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: 1.28
• LOG S: -3.07
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5