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

• ChemBase编号: 746527
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: n1c(c[nH]c1C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1c[nH]c(n1)C)CC(C)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)14-27(17-22-13-24-19(3)25-22)15-20-9-11-26(12-10-20)16-21-7-5-6-8-23(21)28-4/h5-8,13,18,20H,9-12,14-17H2,1-4H3,(H,24,25)
• InChIKey: CVQIVHYVFXLLBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9592705
• LogD (pH = 7.4): 0.17074604
• Log P: 3.299221
• 摩尔折射率: 116.5631 cm^3
• 极化性: 45.4593 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.14
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7