2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 421948
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C(=O)c1cnc(cn1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C23H28N4O4/c1-16-14-25-20(15-24-16)23(29)27-11-7-17(8-12-27)31-21-13-18(30-2)5-6-19(21)22(28)26-9-3-4-10-26/h5-6,13-15,17H,3-4,7-12H2,1-2H3
• InChIKey: IEOFBOHBXYZFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.55144215
• LogD (pH = 7.4): 0.5514437
• Log P: 0.5514437
• 摩尔折射率: 115.6957 cm^3
• 极化性: 43.92106 Å^3
• 极化表面积: 84.86 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -3.9
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4