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

• ChemBase编号: 749944
• 分子式: C34H42FN5O3
• 平均质量: 587.7273832
• 单一同位素质量: 587.32716845
• SMILES: c1(c(C(=O)N2CCC(N3CC(CO)CCC3)CC2)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(nc1N1CCN(CC1)c1ccccc1F)c1ccccc1OC
• InChI: InChI=1S/C34H42FN5O3/c1-43-32-11-5-2-8-27(32)30-13-12-28(33(36-30)38-21-19-37(20-22-38)31-10-4-3-9-29(31)35)34(42)39-17-14-26(15-18-39)40-16-6-7-25(23-40)24-41/h2-5,8-13,25-26,41H,6-7,14-24H2,1H3
• InChIKey: MGNCEEAYWHPASV-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-3-yl]methanol
• IUPAC传统名: [1-(1-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: (1'-{[2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-3-pyridinyl]carbonyl}-1,4'-bipiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.98398036
• LogD (pH = 7.4): 2.3270938
• Log P: 4.3594365
• 摩尔折射率: 169.402 cm^3
• 极化性: 64.84191 Å^3
• 极化表面积: 72.38 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -7.09
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6