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

• ChemBase编号: 593966
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCC(=O)c1ccccc1
• Canonical SMILES: COCCN(C(=O)CCC(=O)c1ccccc1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN2O3/c1-32-18-17-29(26(31)12-11-25(30)22-7-3-2-4-8-22)19-21-13-15-28(16-14-21)20-23-9-5-6-10-24(23)27/h2-10,21H,11-20H2,1H3
• InChIKey: MXRHNGKFBCCMMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.958857
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.473823
• LogD (pH = 7.4): 3.0351467
• Log P: 3.303772
• 摩尔折射率: 125.1113 cm^3
• 极化性: 48.103443 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.2
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10