N-ethyl-3-fluoro-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide

• ChemBase编号: 691526
• 分子式: C24H31FN2O
• 平均质量: 382.5141432
• 单一同位素质量: 382.24204184
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)F)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H31FN2O/c1-3-27(24(28)22-9-6-10-23(25)17-22)18-20-11-14-26(15-12-20)16-13-21-8-5-4-7-19(21)2/h4-10,17,20H,3,11-16,18H2,1-2H3
• InChIKey: GNKYJVJCZYYGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-fluoro-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: N-ethyl-3-fluoro-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• 别名: N-ethyl-3-fluoro-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4650373
• LogD (pH = 7.4): 2.9039445
• Log P: 4.784711
• 摩尔折射率: 114.5727 cm^3
• 极化性: 43.30629 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: 4.41
• LOG S: -4.91
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6