2-methoxy-4-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 727567
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(N2CCN(C(=O)c3cc(OC)ccc3)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C19H20N4O3/c1-25-15-5-3-4-14(12-15)19(24)23-10-8-22(9-11-23)17-6-7-21-18(26-2)16(17)13-20/h3-7,12H,8-11H2,1-2H3
• InChIKey: LJLRTYDMHVMMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[4-(3-methoxybenzoyl)-1-piperazinyl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9250501
• LogD (pH = 7.4): 1.9269919
• Log P: 1.9270167
• 摩尔折射率: 98.283 cm^3
• 极化性: 36.52669 Å^3
• 极化表面积: 78.69 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: 2.07
• LOG S: -3.8
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 4