{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 419815
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H32N4O2/c1-19-4-7-23(30-19)17-27-13-10-20(11-14-27)16-26(2)18-24-25-12-15-28(24)21-5-8-22(29-3)9-6-21/h4-9,12,15,20H,10-11,13-14,16-18H2,1-3H3
• InChIKey: MDMUWRNGXBQQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[1-(4-methoxyphenyl)imidazol-2-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4046264
• LogD (pH = 7.4): 1.0203619
• Log P: 3.0649903
• 摩尔折射率: 130.7616 cm^3
• 极化性: 47.058533 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -2.97
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 7