1-[5-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one

• ChemBase编号: 759069
• 分子式: C16H19F2N3O2
• 平均质量: 323.3377664
• 单一同位素质量: 323.1445333
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(CC2)(F)F)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H19F2N3O2/c1-11-2-3-12(10-13(11)21-9-6-19-15(21)23)14(22)20-7-4-16(17,18)5-8-20/h2-3,10H,4-9H2,1H3,(H,19,23)
• InChIKey: ACPOPEVGRYOVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• IUPAC传统名: 1-[5-(4,4-difluoropiperidine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
• 别名: 1-{5-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-methylphenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6747655
• LogD (pH = 7.4): 1.6747657
• Log P: 1.6747657
• 摩尔折射率: 81.1569 cm^3
• 极化性: 30.087376 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2