2-methoxy-N-(3-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 490226
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3CCN(c4nccnc4)CC3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C27H32N6O2/c1-35-25-8-3-2-7-24(25)27(34)30-21-5-4-6-23(19-21)31-13-9-22(10-14-31)32-15-17-33(18-16-32)26-20-28-11-12-29-26/h2-8,11-12,19-20,22H,9-10,13-18H2,1H3,(H,30,34)
• InChIKey: WWOBSHISPJFYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(3-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2-methoxy-N-(3-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide
• 别名: 2-methoxy-N-(3-{4-[4-(2-pyrazinyl)-1-piperazinyl]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.982439
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.52508444
• LogD (pH = 7.4): 2.2836657
• Log P: 2.9396617
• 摩尔折射率: 140.4827 cm^3
• 极化性: 52.179703 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.67
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5