2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 480023
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCN(C(=O)C(c2c(C)cccc2)N(C)C)CC1)N1CCOCC1
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCN(CC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H30N4O3/c1-16-6-4-5-7-17(16)18(21(2)3)19(25)22-8-10-23(11-9-22)20(26)24-12-14-27-15-13-24/h4-7,18H,8-15H2,1-3H3
• InChIKey: SMYLHHFCGUYXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-[4-(4-morpholinylcarbonyl)-1-piperazinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2156351
• LogD (pH = 7.4): 0.40083244
• Log P: 0.72773314
• 摩尔折射率: 104.9533 cm^3
• 极化性: 40.354137 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.16
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3