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

• ChemBase编号: 323109
• 分子式: C33H40FN5O3
• 平均质量: 573.7008032
• 单一同位素质量: 573.31151839
• SMILES: c1(c(C(=O)N2CCC(N3CCC(CC3)O)CC2)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C33H40FN5O3/c1-42-31-9-5-2-6-26(31)29-11-10-27(33(41)39-16-12-24(13-17-39)36-18-14-25(40)15-19-36)32(35-29)38-22-20-37(21-23-38)30-8-4-3-7-28(30)34/h2-11,24-25,40H,12-23H2,1H3
• InChIKey: YLEXIOMMDYLUHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6334405
• LogD (pH = 7.4): 2.220453
• Log P: 3.857279
• 摩尔折射率: 164.6828 cm^3
• 极化性: 63.00045 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.87
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5