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

• ChemBase编号: 314017
• 分子式: C26H34F2N2O2
• 平均质量: 444.5571664
• 单一同位素质量: 444.25883478
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCCc1ccc(F)cc1
• Canonical SMILES: COCCN(C(=O)CCCc1ccc(cc1)F)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H34F2N2O2/c1-32-18-17-30(26(31)8-4-5-21-9-11-24(27)12-10-21)19-22-13-15-29(16-14-22)20-23-6-2-3-7-25(23)28/h2-3,6-7,9-12,22H,4-5,8,13-20H2,1H3
• InChIKey: UAEIESFZCIOFPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1010933
• LogD (pH = 7.4): 3.8676782
• Log P: 4.5908494
• 摩尔折射率: 124.5412 cm^3
• 极化性: 47.70854 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 10