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

• ChemBase编号: 404772
• 分子式: C24H31FN2O
• 平均质量: 382.5141432
• 单一同位素质量: 382.24204184
• SMILES: C(=O)(c1c(cc(cc1)C)C)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O/c1-18-8-9-22(19(2)16-18)24(28)26(3)17-20-10-13-27(14-11-20)15-12-21-6-4-5-7-23(21)25/h4-9,16,20H,10-15,17H2,1-3H3
• InChIKey: JCFWDSPXSAVIDQ-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,2,4-trimethylbenzamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2,4-trimethylbenzamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,2,4-trimethylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0287285
• LogD (pH = 7.4): 3.771429
• Log P: 4.941324
• 摩尔折射率: 114.8653 cm^3
• 极化性: 43.23082 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.06
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6