2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 749525
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O3/c1-24(9-5-16-6-11-28-12-7-16)20(26)14-19-21(27)23-8-10-25(19)15-17-3-2-4-18(22)13-17/h2-4,13,16,19H,5-12,14-15H2,1H3,(H,23,27)
• InChIKey: URPBUWXCJJNXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.570561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5910153
• LogD (pH = 7.4): 1.1227711
• Log P: 1.1363
• 摩尔折射率: 105.768 cm^3
• 极化性: 40.81537 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7