5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 496754
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: C(=O)(N1CCN(C(=O)c2cc(OC)ccc2)CC1)c1cnc(C#N)cc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H18N4O3/c1-26-17-4-2-3-14(11-17)18(24)22-7-9-23(10-8-22)19(25)15-5-6-16(12-20)21-13-15/h2-6,11,13H,7-10H2,1H3
• InChIKey: QLCISJARJJECQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[4-(3-methoxybenzoyl)-1-piperazinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0660288
• LogD (pH = 7.4): 1.0660294
• Log P: 1.0660294
• 摩尔折射率: 95.5775 cm^3
• 极化性: 35.71673 Å^3
• 极化表面积: 86.53 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: -0.16
• LOG S: -3.19
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 3