N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-phenylacetamide

• ChemBase编号: 313612
• 分子式: C23H29FN2O
• 平均质量: 368.4875632
• 单一同位素质量: 368.22639178
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)Cc1ccccc1
• InChI: InChI=1S/C23H29FN2O/c1-25(23(27)17-19-7-3-2-4-8-19)18-20-11-14-26(15-12-20)16-13-21-9-5-6-10-22(21)24/h2-10,20H,11-18H2,1H3
• InChIKey: QQWGYVDMDJGPAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.98205125
• LogD (pH = 7.4): 2.7247517
• Log P: 3.8946466
• 摩尔折射率: 108.8343 cm^3
• 极化性: 41.761295 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7