[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 395479
• 分子式: C22H33FN4
• 平均质量: 372.5226232
• 单一同位素质量: 372.2689253
• SMILES: c1([nH]c(nc1C)CC)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C)C
• InChI: InChI=1S/C22H33FN4/c1-4-22-24-17(2)21(25-22)16-26(3)14-19-6-5-12-27(15-19)13-11-18-7-9-20(23)10-8-18/h7-10,19H,4-6,11-16H2,1-3H3,(H,24,25)
• InChIKey: BGMJFYZUNZZLLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.4636965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0060487
• LogD (pH = 7.4): 0.8273017
• Log P: 3.3559444
• 摩尔折射率: 110.8464 cm^3
• 极化性: 42.41882 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.2
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7