1-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase编号: 472319
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C24H32N4O4/c1-30-21-9-5-4-8-20(21)27-15-13-26(14-16-27)18-7-6-12-28(17-18)24(29)19-10-11-22(31-2)25-23(19)32-3/h4-5,8-11,18H,6-7,12-17H2,1-3H3
• InChIKey: ABZBQIFXTFJTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• 别名: 1-{1-[(2,6-dimethoxy-3-pyridinyl)carbonyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3556757
• LogD (pH = 7.4): 2.8045895
• Log P: 2.991916
• 摩尔折射率: 124.5684 cm^3
• 极化性: 47.217762 Å^3
• 极化表面积: 67.37 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.76
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 3