1-cyclohexyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one

• ChemBase编号: 701387
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)CC(=O)N(CC1)C1CCCCC1
• Canonical SMILES: CN(C(C(=O)N1CCN(C(=O)C1)C1CCCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)19(15-7-6-8-16(21)13-15)20(26)23-11-12-24(18(25)14-23)17-9-4-3-5-10-17/h6-8,13,17,19H,3-5,9-12,14H2,1-2H3
• InChIKey: KHSZJRSFSNEVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazin-2-one
• 别名: 1-cyclohexyl-4-[(dimethylamino)(3-fluorophenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.427776
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95322794
• LogD (pH = 7.4): 2.0623143
• Log P: 2.133832
• 摩尔折射率: 99.008 cm^3
• 极化性: 38.261246 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.43
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4