1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 774603
• 分子式: C19H29FN4O2
• 平均质量: 364.4575632
• 单一同位素质量: 364.22745441
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCCN1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCCN1CCNCC1
• InChI: InChI=1S/C19H29FN4O2/c20-17-4-2-16(3-5-17)14-24-10-1-6-19(26,18(24)25)15-22-9-13-23-11-7-21-8-12-23/h2-5,21-22,26H,1,6-15H2
• InChIKey: RJDWPRFTGGJUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(2-piperazin-1-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.8764143
• LogD (pH = 7.4): -3.1019485
• Log P: 0.27901524
• 摩尔折射率: 99.5404 cm^3
• 极化性: 38.881344 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.37
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 7