(2-{[(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine

• ChemBase编号: 705096
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: c1(n(ccn1)CC)CN(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(Cc1nccn1CC)CCN(C)C
• InChI: InChI=1S/C24H39N5O/c1-5-29-14-12-25-24(29)20-28(16-15-26(2)3)18-21-9-8-13-27(17-21)19-22-10-6-7-11-23(22)30-4/h6-7,10-12,14,21H,5,8-9,13,15-20H2,1-4H3
• InChIKey: CVKZFFMTMYOZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(1-ethylimidazol-2-yl)methyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amino}ethyl)dimethylamine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-N',N'-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.320764
• LogD (pH = 7.4): -0.7423076
• Log P: 2.564233
• 摩尔折射率: 125.793 cm^3
• 极化性: 48.824757 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -0.68
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8