2-(1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 532113
• 分子式: C30H35FN4O3
• 平均质量: 518.6223032
• 单一同位素质量: 518.26931922
• SMILES: c1(c(nc(c2c(OC)cccc2)cc1)N1CCN(c2c(F)cccc2)CC1)C(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc(nc1N1CCN(CC1)c1ccccc1F)c1ccccc1OC
• InChI: InChI=1S/C30H35FN4O3/c1-38-28-12-5-2-9-23(28)26-14-13-24(30(37)35-16-7-6-8-22(35)15-21-36)29(32-26)34-19-17-33(18-20-34)27-11-4-3-10-25(27)31/h2-5,9-14,22,36H,6-8,15-21H2,1H3
• InChIKey: BHLCANGFQKDXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-3-pyridinyl]carbonyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7834697
• LogD (pH = 7.4): 4.7922907
• Log P: 4.792404
• 摩尔折射率: 148.4773 cm^3
• 极化性: 56.67729 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.07
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6