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

• ChemBase编号: 704174
• 分子式: C22H36FN3O
• 平均质量: 377.5391432
• 单一同位素质量: 377.28424101
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(C2CCN(CC2)C)CCOC)CC1
• Canonical SMILES: COCCN(C1CCN(CC1)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H36FN3O/c1-24-11-9-21(10-12-24)26(15-16-27-2)17-19-7-13-25(14-8-19)18-20-5-3-4-6-22(20)23/h3-6,19,21H,7-18H2,1-2H3
• InChIKey: DXSGCGDECMLQGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.269038
• LogD (pH = 7.4): -1.653559
• Log P: 2.524582
• 摩尔折射率: 111.5808 cm^3
• 极化性: 43.25608 Å^3
• 极化表面积: 18.95 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: 0
• Log P: 2.72
• LOG S: -0.86
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7