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

• ChemBase编号: 819344
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)C2CN(C(=O)CC2)Cc2cc(F)ccc2)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H28FN3O3/c1-2-3-9-23-10-11-24(15-20(23)27)21(28)17-7-8-19(26)25(14-17)13-16-5-4-6-18(22)12-16/h4-6,12,17H,2-3,7-11,13-15H2,1H3
• InChIKey: FHELAKRWARLOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.463905
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2456387
• LogD (pH = 7.4): 1.2456388
• Log P: 1.2456388
• 摩尔折射率: 103.8909 cm^3
• 极化性: 39.8255 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.62
• LOG S: -3.42
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6