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

• ChemBase编号: 527574
• 分子式: C19H31FN2O
• 平均质量: 322.4606432
• 单一同位素质量: 322.24204184
• SMILES: N1(CCC(CN(Cc2c(F)cccc2)CCOC)CC1)C(C)C
• Canonical SMILES: COCCN(Cc1ccccc1F)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H31FN2O/c1-16(2)22-10-8-17(9-11-22)14-21(12-13-23-3)15-18-6-4-5-7-19(18)20/h4-7,16-17H,8-15H2,1-3H3
• InChIKey: FARIFPSLWOPXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](2-methoxyethyl){[1-(propan-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(2-fluorophenyl)methyl][(1-isopropylpiperidin-4-yl)methyl](2-methoxyethyl)amine
• 别名: (2-fluorobenzyl)[(1-isopropylpiperidin-4-yl)methyl](2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6925638
• LogD (pH = 7.4): 0.15157664
• Log P: 3.271159
• 摩尔折射率: 95.2971 cm^3
• 极化性: 36.932007 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 3.57
• LOG S: -3.59
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8