methyl N-(1-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 578409
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)C(NC(=O)OC)C)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C18H25N3O4/c1-12-7-13(2)9-15(8-12)10-20-5-6-21(11-16(20)22)17(23)14(3)19-18(24)25-4/h7-9,14H,5-6,10-11H2,1-4H3,(H,19,24)
• InChIKey: IUZVOCZRLHVBIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl {2-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-1-methyl-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.416577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1980197
• LogD (pH = 7.4): 1.1980194
• Log P: 1.1980197
• 摩尔折射率: 93.6065 cm^3
• 极化性: 35.90079 Å^3
• 极化表面积: 78.95 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: 1.67
• LOG S: -3.16
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5