methyl N-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 776644
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)CNC(=O)OC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: COC(=O)NCC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C16H23N3O3/c1-12-6-4-5-7-14(12)18-8-9-19(13(2)11-18)15(20)10-17-16(21)22-3/h4-7,13H,8-11H2,1-3H3,(H,17,21)
• InChIKey: RXWUICZWJNZWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.861649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5908198
• LogD (pH = 7.4): 1.5991999
• Log P: 1.5993079
• 摩尔折射率: 84.695 cm^3
• 极化性: 32.207638 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.69
• LOG S: -2.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4