2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 492701
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCCCC2)nc(CC2Cc3c(OC2)cc(cc3)OC)cnc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H25N3O3/c1-26-18-6-5-16-9-15(14-27-20(16)11-18)10-17-12-22-13-19(23-17)21(25)24-7-3-2-4-8-24/h5-6,11-13,15H,2-4,7-10,14H2,1H3
• InChIKey: SAMLTGZWASCPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0584857
• LogD (pH = 7.4): 2.058486
• Log P: 2.058486
• 摩尔折射率: 101.9668 cm^3
• 极化性: 39.137337 Å^3
• 极化表面积: 64.55 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: 2.23
• LOG S: -3.78
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4