N-[2-(3-methoxyphenyl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 486456
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(c2nccnc2C)CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C24H26N4O2/c1-17-23(26-13-12-25-17)28-14-10-18(11-15-28)24(29)27-22-9-4-3-8-21(22)19-6-5-7-20(16-19)30-2/h3-9,12-13,16,18H,10-11,14-15H2,1-2H3,(H,27,29)
• InChIKey: RXBWHUKKOSMJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide
• 别名: N-(3'-methoxybiphenyl-2-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.356515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3685534
• LogD (pH = 7.4): 3.3687363
• Log P: 3.3687391
• 摩尔折射率: 119.3364 cm^3
• 极化性: 46.031055 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.52
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5