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

• ChemBase编号: 352991
• 分子式: C22H33FN4O3
• 平均质量: 420.5208232
• 单一同位素质量: 420.25366916
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCCCN1CCOCC1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H33FN4O3/c1-25(8-2-3-9-26-11-13-30-14-12-26)21(28)16-20-22(29)24-7-10-27(20)17-18-5-4-6-19(23)15-18/h4-6,15,20H,2-3,7-14,16-17H2,1H3,(H,24,29)
• InChIKey: YWOAMBPODIHIHH-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-[4-(morpholin-4-yl)butyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[4-(morpholin-4-yl)butyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[4-(4-morpholinyl)butyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.599264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6450704
• LogD (pH = 7.4): 0.4454953
• Log P: 0.7253647
• 摩尔折射率: 114.4001 cm^3
• 极化性: 44.179607 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 9