1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 826981
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N2O2S/c22-19(16-12-15-4-1-2-6-18(15)23-14-16)21-9-7-20(8-10-21)13-17-5-3-11-24-17/h1-6,11,16H,7-10,12-14H2
• InChIKey: JFPDYSNLYVKEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(thiophen-2-ylmethyl)piperazine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3946601
• LogD (pH = 7.4): 2.6854384
• Log P: 2.8035672
• 摩尔折射率: 95.6859 cm^3
• 极化性: 37.09807 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3