({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 314390
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: n1c(c[nH]c1)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1c[nH]cn1)CC1CCCO1
• InChI: InChI=1S/C22H31FN4O/c23-22-6-2-1-4-19(22)14-26-9-7-18(8-10-26)13-27(15-20-12-24-17-25-20)16-21-5-3-11-28-21/h1-2,4,6,12,17-18,21H,3,5,7-11,13-16H2,(H,24,25)
• InChIKey: OBKQBYHQGTVHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-(1H-imidazol-4-ylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.90864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2208152
• LogD (pH = 7.4): 1.0770762
• Log P: 2.6508155
• 摩尔折射率: 110.3861 cm^3
• 极化性: 42.609226 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -1.93
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8