methyl N-(1-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 629254
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: N1(C(=O)C(NC(=O)OC)C)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C17H23N3O5/c1-12(18-17(23)25-3)16(22)20-9-8-19(15(21)11-20)10-13-4-6-14(24-2)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,18,23)
• InChIKey: DLQVHUWZNFVDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl {2-[4-(4-methoxybenzyl)-3-oxo-1-piperazinyl]-1-methyl-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.30717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01350567
• LogD (pH = 7.4): 0.0135052
• Log P: 0.013505677
• 摩尔折射率: 89.9873 cm^3
• 极化性: 34.929928 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.31
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6