4-[(3-methoxyphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 431963
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(OC)ccc2)CC1)Nc1ccc(SC)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C20H23N3O3S/c1-26-17-5-3-4-15(12-17)13-22-10-11-23(14-19(22)24)20(25)21-16-6-8-18(27-2)9-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,25)
• InChIKey: DVVSFDYCDNFLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-[(3-methoxyphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 4-(3-methoxybenzyl)-N-[4-(methylthio)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.400938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4666495
• LogD (pH = 7.4): 2.4666493
• Log P: 2.4666498
• 摩尔折射率: 108.957 cm^3
• 极化性: 41.18553 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5