1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 736861
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCN2CCOCC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCN1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C19H29N3O2/c1-16-5-3-4-6-18(16)21-9-10-22(17(2)15-21)19(23)7-8-20-11-13-24-14-12-20/h3-6,17H,7-15H2,1-2H3
• InChIKey: PBYGVXYYHMOUIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-3-oxopropyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42985603
• LogD (pH = 7.4): 1.834979
• Log P: 1.9953108
• 摩尔折射率: 97.4708 cm^3
• 极化性: 37.300663 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.02
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4