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

• ChemBase编号: 757346
• 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)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C16H23N3O3/c1-13-5-3-4-6-14(13)12-18-7-9-19(10-8-18)15(20)11-17-16(21)22-2/h3-6H,7-12H2,1-2H3,(H,17,21)
• InChIKey: CILFWLOEDDIYEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78222495
• LogD (pH = 7.4): 0.7622764
• Log P: 1.0160857
• 摩尔折射率: 84.3903 cm^3
• 极化性: 32.58272 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.43
• LOG S: -2.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5