2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 440904
• 分子式: C29H34FN5O3
• 平均质量: 519.6103632
• 单一同位素质量: 519.26456819
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCCN1CCOCC1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C29H34FN5O3/c1-37-27-9-5-2-6-22(27)25-11-10-23(29(36)31-12-13-33-18-20-38-21-19-33)28(32-25)35-16-14-34(15-17-35)26-8-4-3-7-24(26)30/h2-11H,12-21H2,1H3,(H,31,36)
• InChIKey: YDULOKDLHYYXII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-N-[2-(4-morpholinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.223829
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.526088
• LogD (pH = 7.4): 4.074768
• Log P: 4.0888815
• 摩尔折射率: 147.7043 cm^3
• 极化性: 56.43665 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.74
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 7