4-[(3-hydroxyphenyl)methyl]-N-[2-(propylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 334815
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(N1CCN(Cc2cc(O)ccc2)CC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H27N3O2S/c1-2-14-27-20-9-4-3-8-19(20)22-21(26)24-12-10-23(11-13-24)16-17-6-5-7-18(25)15-17/h3-9,15,25H,2,10-14,16H2,1H3,(H,22,26)
• InChIKey: VDMDEQDFGOZYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxyphenyl)methyl]-N-[2-(propylsulfanyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(3-hydroxyphenyl)methyl]-N-[2-(propylsulfanyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(3-hydroxybenzyl)-N-[2-(propylthio)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.41627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0634165
• LogD (pH = 7.4): 3.952646
• Log P: 3.9965596
• 摩尔折射率: 114.1154 cm^3
• 极化性: 43.276005 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.93
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6