4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 441644
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: N1(CC(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H28FN3O3/c23-18-5-3-4-16(12-18)13-24-10-11-25(15-21(24)28)22(29)17-8-9-20(27)26(14-17)19-6-1-2-7-19/h3-5,12,17,19H,1-2,6-11,13-15H2
• InChIKey: BVOAZMNPAPTXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41653
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2764413
• LogD (pH = 7.4): 1.2764417
• Log P: 1.2764417
• 摩尔折射率: 106.4305 cm^3
• 极化性: 40.941563 Å^3
• 极化表面积: 60.93 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: 3.17
• LOG S: -2.11
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4