2-(difluoromethoxy)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide

• ChemBase编号: 540743
• 分子式: C23H28F2N2O2
• 平均质量: 402.4774264
• 单一同位素质量: 402.21188459
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccccc1OC(F)F)CCc1ccccc1
• InChI: InChI=1S/C23H28F2N2O2/c1-26-14-11-19(12-15-26)17-27(16-13-18-7-3-2-4-8-18)22(28)20-9-5-6-10-21(20)29-23(24)25/h2-10,19,23H,11-17H2,1H3
• InChIKey: UYOKXWOLNRAJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(difluoromethoxy)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
• IUPAC传统名: 2-(difluoromethoxy)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide
• 别名: 2-(difluoromethoxy)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3640413
• LogD (pH = 7.4): 2.978589
• Log P: 4.5408664
• 摩尔折射率: 111.0386 cm^3
• 极化性: 42.038383 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8