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

• ChemBase编号: 471545
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: CN(C(C(=O)N1CCN(C(=O)C1)C1CCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN3O2/c1-21(2)18(14-6-5-7-15(20)12-14)19(25)22-10-11-23(17(24)13-22)16-8-3-4-9-16/h5-7,12,16,18H,3-4,8-11,13H2,1-2H3
• InChIKey: MTDCAKXSSFXYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.427776
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5086593
• LogD (pH = 7.4): 1.6177455
• Log P: 1.6892633
• 摩尔折射率: 94.407 cm^3
• 极化性: 36.42526 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.84
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4