1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 848177
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C19H21N3O2/c23-19(16-12-15-4-1-2-6-18(15)24-14-16)22-10-8-21(9-11-22)17-5-3-7-20-13-17/h1-7,13,16H,8-12,14H2
• InChIKey: YVNKRGQWVHVXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-3-yl)piperazine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5518848
• LogD (pH = 7.4): 1.8339434
• Log P: 1.8396605
• 摩尔折射率: 92.525 cm^3
• 极化性: 35.32098 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.14
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2