2-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 515034
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H22N4O3/c1-27-18-6-2-4-15-12-17(14-28-19(15)18)21(26)25-10-8-24(9-11-25)20-16(13-22)5-3-7-23-20/h2-7,17H,8-12,14H2,1H3
• InChIKey: NUPMLNGPGXOQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.131665
• LogD (pH = 7.4): 2.132532
• Log P: 2.132543
• 摩尔折射率: 105.0233 cm^3
• 极化性: 39.69 Å^3
• 极化表面积: 78.69 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.75
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 3