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

• ChemBase编号: 491283
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(n(ccn1)C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1nccn1C)CC(C)C
• InChI: InChI=1S/C23H36N4O/c1-19(2)15-27(18-23-24-11-14-25(23)3)16-20-9-12-26(13-10-20)17-21-7-5-6-8-22(21)28-4/h5-8,11,14,19-20H,9-10,12-13,15-18H2,1-4H3
• InChIKey: XQBQWHMCAUNLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(1-methyl-1H-imidazol-2-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: ({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(1-methylimidazol-2-yl)methyl](2-methylpropyl)amine
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.256385
• LogD (pH = 7.4): 1.0532266
• Log P: 3.391527
• 摩尔折射率: 116.8683 cm^3
• 极化性: 45.456528 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.31
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7