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

• ChemBase编号: 506439
• 分子式: C18H29FN2O
• 平均质量: 308.4340632
• 单一同位素质量: 308.22639178
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(CCOC)CC)CC1
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1F)CC
• InChI: InChI=1S/C18H29FN2O/c1-3-20(12-13-22-2)14-16-8-10-21(11-9-16)15-17-6-4-5-7-18(17)19/h4-7,16H,3,8-15H2,1-2H3
• InChIKey: CBCWZTMZJLRKGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3098392
• LogD (pH = 7.4): -0.58708227
• Log P: 2.8545837
• 摩尔折射率: 90.8783 cm^3
• 极化性: 35.089176 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: 3.36
• LOG S: -1.33
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6