N-[(4-methyl-1H-imidazol-5-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 746270
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(c(nc[nH]1)C)CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NCc1[nH]cnc1C)C
• InChI: InChI=1S/C21H32N4/c1-16(2)11-18-6-8-19(9-7-18)13-25-10-4-5-20(14-25)22-12-21-17(3)23-15-24-21/h6-9,15-16,20,22H,4-5,10-14H2,1-3H3,(H,23,24)
• InChIKey: NUTMYJCJTPTFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-[(5-methyl-3H-imidazol-4-yl)methyl]-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(4-isobutylbenzyl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.0603895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1551544
• LogD (pH = 7.4): 1.875274
• Log P: 3.362756
• 摩尔折射率: 105.3645 cm^3
• 极化性: 41.041977 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 4.2
• LOG S: -3.23
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6