1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 650912
• 分子式: C16H22F2N2O
• 平均质量: 296.3554864
• 单一同位素质量: 296.17001977
• SMILES: C(=O)(N1CCC(CC1)(F)F)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)(F)F)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H22F2N2O/c1-12-4-6-13(7-5-12)14(19(2)3)15(21)20-10-8-16(17,18)9-11-20/h4-7,14H,8-11H2,1-3H3
• InChIKey: YNCIZLVTXZERMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(4-methylphenyl)ethanone
• 别名: 2-(4,4-difluoro-1-piperidinyl)-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.91704035
• LogD (pH = 7.4): 2.5186481
• Log P: 2.8281372
• 摩尔折射率: 78.69 cm^3
• 极化性: 30.08357 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.64
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3