3-methyl-4-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 712430
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(C(=O)NCC1)C)Cc1c(OCCCCN2CCOCC2)cccc1
• Canonical SMILES: CC1C(=O)NCCN1Cc1ccccc1OCCCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-17-20(24)21-8-10-23(17)16-18-6-2-3-7-19(18)26-13-5-4-9-22-11-14-25-15-12-22/h2-3,6-7,17H,4-5,8-16H2,1H3,(H,21,24)
• InChIKey: OODXSRVCHKAYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-({2-[4-(morpholin-4-yl)butoxy]phenyl}methyl)piperazin-2-one
• 别名: 3-methyl-4-[2-(4-morpholin-4-ylbutoxy)benzyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.108047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1925136
• LogD (pH = 7.4): 1.0277193
• Log P: 1.4263939
• 摩尔折射率: 102.9959 cm^3
• 极化性: 40.27889 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.97
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8