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

• ChemBase编号: 465099
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CN(CC(CN2CCOCC2)(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,15-21-10-12-26-13-11-21)16-22-8-9-23(19(24)14-22)17-4-6-18(25-3)7-5-17/h4-7H,8-16H2,1-3H3
• InChIKey: NBINKFQYOYMFLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.547344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.863554
• LogD (pH = 7.4): 0.95639676
• Log P: 1.4691035
• 摩尔折射率: 102.6784 cm^3
• 极化性: 40.26852 Å^3
• 极化表面积: 45.25 Å^2