({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(3-methyl-1,2-oxazol-5-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 423982
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(onc(c1)C)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1noc(c1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H32FN3O2/c1-18-13-22(29-25-18)17-27(16-21-6-4-12-28-21)14-19-8-10-26(11-9-19)15-20-5-2-3-7-23(20)24/h2-3,5,7,13,19,21H,4,6,8-12,14-17H2,1H3
• InChIKey: HBHAXFXWADODLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(3-methyl-1,2-oxazol-5-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(3-methyl-1,2-oxazol-5-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)piperidin-4-yl]-N-[(3-methylisoxazol-5-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1784616
• LogD (pH = 7.4): 1.2591856
• Log P: 3.1037302
• 摩尔折射率: 113.8645 cm^3
• 极化性: 43.544098 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.43
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8