N-[2-(prop-2-en-1-yloxy)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 771393
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N3O2S/c1-2-13-24-18-6-4-3-5-17(18)20-19(23)22-11-9-21(10-12-22)16-7-14-25-15-8-16/h2-6,16H,1,7-15H2,(H,20,23)
• InChIKey: GFHXSDWVMISGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(prop-2-en-1-yloxy)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(prop-2-en-1-yloxy)phenyl]-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-[2-(allyloxy)phenyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.860096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29008666
• LogD (pH = 7.4): 2.0278773
• Log P: 2.5981212
• 摩尔折射率: 105.5202 cm^3
• 极化性: 40.16557 Å^3
• 极化表面积: 44.81 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: 2.59
• LOG S: -4.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5