(cyclohex-3-en-1-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine

• ChemBase编号: 661167
• 分子式: C23H35FN2O
• 平均质量: 374.5352032
• 单一同位素质量: 374.27334197
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC2CC=CCC2)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCC=CC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H35FN2O/c1-27-16-15-26(17-20-7-3-2-4-8-20)18-21-11-13-25(14-12-21)19-22-9-5-6-10-23(22)24/h2-3,5-6,9-10,20-21H,4,7-8,11-19H2,1H3
• InChIKey: HFYZEUNVUMSYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amine
• 别名: (3-cyclohexen-1-ylmethyl){[1-(2-fluorobenzyl)-4-piperidinyl]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): -1.9517413
• LogD (pH = 7.4): 0.24264391
• Log P: 4.2501373
• 摩尔折射率: 112.9913 cm^3
• 极化性: 43.334724 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -2.91
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8