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

• ChemBase编号: 737598
• 分子式: C21H33FN2O2
• 平均质量: 364.4973232
• 单一同位素质量: 364.25260653
• SMILES: c1(CN(CC2OCCC2)CC2CCN(CC2)CCOC)c(F)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C21H33FN2O2/c1-25-14-12-23-10-8-18(9-11-23)15-24(17-20-6-4-13-26-20)16-19-5-2-3-7-21(19)22/h2-3,5,7,18,20H,4,6,8-17H2,1H3
• InChIKey: FSULDBKGJLDYSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.02
• 极化表面积: 24.94 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9377131
• LogD (pH = 7.4): 0.3326958
• Log P: 2.916365
• 摩尔折射率: 104.3844 cm^3
• 极化性: 40.577747 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9