1-[(4-fluorophenyl)methyl]-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-2-one

• ChemBase编号: 554409
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(=O)CN(CC(CN2CCOCC2)(C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H30FN3O2/c1-20(2,15-22-9-11-26-12-10-22)16-23-7-8-24(19(25)14-23)13-17-3-5-18(21)6-4-17/h3-6H,7-16H2,1-2H3
• InChIKey: UUDZQNRJFQSMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperazin-2-one
• 别名: 4-(2,2-dimethyl-3-morpholin-4-ylpropyl)-1-(4-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64004415
• LogD (pH = 7.4): 1.2880415
• Log P: 1.8359914
• 摩尔折射率: 101.2666 cm^3
• 极化性: 39.261745 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6