1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 645856
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-26-19-7-4-5-16-13-17(15-27-20(16)19)21(25)24-11-9-23(10-12-24)14-18-6-2-3-8-22-18/h2-8,17H,9-15H2,1H3
• InChIKey: FWFFNQKULUYNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2391958
• LogD (pH = 7.4): 1.5898689
• Log P: 1.5968142
• 摩尔折射率: 102.5801 cm^3
• 极化性: 40.066788 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.83
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4