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

• ChemBase编号: 646074
• 分子式: C24H30F2N2O2
• 平均质量: 416.5040064
• 单一同位素质量: 416.22753465
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)Cc1ccc(F)cc1
• Canonical SMILES: COCCN(C(=O)Cc1ccc(cc1)F)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H30F2N2O2/c1-30-15-14-28(24(29)16-19-6-8-22(25)9-7-19)17-20-10-12-27(13-11-20)18-21-4-2-3-5-23(21)26/h2-9,20H,10-18H2,1H3
• InChIKey: DDFWTAXMXASTGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2119561
• LogD (pH = 7.4): 2.978541
• Log P: 3.701712
• 摩尔折射率: 115.3392 cm^3
• 极化性: 44.031643 Å^3
• 极化表面积: 32.78 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: 4.09
• LOG S: -3.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8