methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}amine

• ChemBase编号: 858480
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1nccn1c1cccc(c1)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C24H32N4O/c1-19-5-4-6-22(15-19)28-14-11-25-24(28)18-26(3)16-21-9-12-27(13-10-21)17-23-8-7-20(2)29-23/h4-8,11,14-15,21H,9-10,12-13,16-18H2,1-3H3
• InChIKey: GFQNDNAKGUVHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[1-(3-methylphenyl)imidazol-2-yl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7335298
• LogD (pH = 7.4): 1.6914623
• Log P: 3.7360828
• 摩尔折射率: 129.3396 cm^3
• 极化性: 46.329117 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.79
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7