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

• ChemBase编号: 535932
• 分子式: C20H33FN2O
• 平均质量: 336.4872232
• 单一同位素质量: 336.25769191
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CC(C)C)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1F)CC(C)C
• InChI: InChI=1S/C20H33FN2O/c1-17(2)14-23(12-13-24-3)15-18-8-10-22(11-9-18)16-19-6-4-5-7-20(19)21/h4-7,17-18H,8-16H2,1-3H3
• InChIKey: YVXYOQIZPGPKLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4561372
• LogD (pH = 7.4): -0.16763404
• Log P: 3.742079
• 摩尔折射率: 99.8739 cm^3
• 极化性: 38.775204 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: 4.29
• LOG S: -1.88
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7