2,6-difluoro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 404593
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: C(=O)(c1c(F)cccc1F)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1c(F)cccc1F)CCc1ccccc1
• InChI: InChI=1S/C22H26F2N2O/c1-25-13-6-9-18(15-25)16-26(14-12-17-7-3-2-4-8-17)22(27)21-19(23)10-5-11-20(21)24/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3
• InChIKey: WMHJUNUNDWHFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 2,6-difluoro-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 2,6-difluoro-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0647281
• LogD (pH = 7.4): 2.7663515
• Log P: 4.09874
• 摩尔折射率: 104.9005 cm^3
• 极化性: 39.439365 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: 4.52
• LOG S: -4.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6