2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide

• ChemBase编号: 562118
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(N(CC1(CC1)CO)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C16H23FN2O2/c1-18(2)14(12-4-6-13(17)7-5-12)15(21)19(3)10-16(11-20)8-9-16/h4-7,14,20H,8-11H2,1-3H3
• InChIKey: GWZAQOLLUPZBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.070475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30219138
• LogD (pH = 7.4): 1.1018051
• Log P: 1.2655005
• 摩尔折射率: 80.3774 cm^3
• 极化性: 31.033047 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6