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

• ChemBase编号: 517380
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)c1ccc(cc1)C
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H31FN2O2/c1-19-7-9-21(10-8-19)24(28)27(15-16-29-2)17-20-11-13-26(14-12-20)18-22-5-3-4-6-23(22)25/h3-10,20H,11-18H2,1-2H3
• InChIKey: UTYDKEMUFSTANR-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-methylbenzamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-4-methylbenzamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6025102
• LogD (pH = 7.4): 3.3690948
• Log P: 4.092266
• 摩尔折射率: 116.1126 cm^3
• 极化性: 44.06969 Å^3
• 极化表面积: 32.78 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: 4.04
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7