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

• ChemBase编号: 333587
• 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)c3ccc(cc3)OC)CC2)ccnc1OC)C#N
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C19H20N4O3/c1-25-15-5-3-14(4-6-15)19(24)23-11-9-22(10-12-23)17-7-8-21-18(26-2)16(17)13-20/h3-8H,9-12H2,1-2H3
• InChIKey: PBZDKLVKMYFGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[4-(4-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[4-(4-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: 36.52609 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: 2.03
• LOG S: -3.77
• 极化表面积: 78.69 Å^2
• 可自由旋转的化学键: 4