1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 621477
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(CN(C(=O)CCN2CCOCC2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-20(2)16-22(19(24)8-9-21-12-14-26-15-13-21)10-11-23(20)17-6-4-5-7-18(17)25-3/h4-7H,8-16H2,1-3H3
• InChIKey: ODSLJYHQMDXYQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-3-oxopropyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03527012
• LogD (pH = 7.4): 1.416158
• Log P: 1.6047947
• 摩尔折射率: 103.531 cm^3
• 极化性: 39.898296 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5