2-fluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide

• ChemBase编号: 818198
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: C(=O)(c1c(F)cccc1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccccc1F)CC(C)C
• InChI: InChI=1S/C25H33FN2O2/c1-19(2)16-28(25(29)22-9-5-6-10-23(22)26)17-20-12-14-27(15-13-20)18-21-8-4-7-11-24(21)30-3/h4-11,19-20H,12-18H2,1-3H3
• InChIKey: OSWNYVLDYNIWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide
• IUPAC传统名: 2-fluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)benzamide
• 别名: 2-fluoro-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9187478
• LogD (pH = 7.4): 3.6834989
• Log P: 4.712452
• 摩尔折射率: 120.2353 cm^3
• 极化性: 45.973824 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: 4.67
• LOG S: -3.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6