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

• ChemBase编号: 560896
• 分子式: C22H35FN2O
• 平均质量: 362.5245032
• 单一同位素质量: 362.27334197
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(C2CCCCC2)CCOC)CC1
• Canonical SMILES: COCCN(C1CCCCC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H35FN2O/c1-26-16-15-25(21-8-3-2-4-9-21)17-19-11-13-24(14-12-19)18-20-7-5-6-10-22(20)23/h5-7,10,19,21H,2-4,8-9,11-18H2,1H3
• InChIKey: PBILIOWFNPKYEH-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)cyclohexanamine
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)cyclohexanamine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)cyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9067746
• LogD (pH = 7.4): 0.22752914
• Log P: 4.297046
• 摩尔折射率: 107.1439 cm^3
• 极化性: 41.730247 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: 4.86
• LOG S: -2.44
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7