6-[4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 837290
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(C1Cc2c(OC1)cc(cc2)OC)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C21H22N4O3/c1-27-18-4-3-16-10-17(14-28-19(16)11-18)21(26)25-8-6-24(7-9-25)20-5-2-15(12-22)13-23-20/h2-5,11,13,17H,6-10,14H2,1H3
• InChIKey: JADCRKVMLKUHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-{4-[(7-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): 2.1321034
• LogD (pH = 7.4): 2.1325376
• Log P: 2.132543
• 摩尔折射率: 105.0233 cm^3
• 极化性: 39.686577 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: 2.01
• LOG S: -3.94
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 3