4-acetyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide

• ChemBase编号: 479747
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1ccc(C(=O)C)cc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C24H29FN2O2/c1-18(28)21-6-8-22(9-7-21)24(29)26(2)17-20-11-14-27(15-12-20)13-10-19-4-3-5-23(25)16-19/h3-9,16,20H,10-15,17H2,1-2H3
• InChIKey: SJAXHGJDWZJKIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.866021
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5429472
• LogD (pH = 7.4): 2.281297
• Log P: 3.4721289
• 摩尔折射率: 115.1857 cm^3
• 极化性: 43.43266 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.17
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7