1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 556082
• 分子式: C20H31FN4O3
• 平均质量: 394.4835432
• 单一同位素质量: 394.23801909
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCN1CCNCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCN1CCNCC1)F
• InChI: InChI=1S/C20H31FN4O3/c1-28-17-3-4-18(21)16(13-17)14-25-9-2-5-20(27,19(25)26)15-23-8-12-24-10-6-22-7-11-24/h3-4,13,22-23,27H,2,5-12,14-15H2,1H3
• InChIKey: LCNUIEDYKXYYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(piperazin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(2-piperazin-1-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452811
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.0340858
• LogD (pH = 7.4): -3.2596197
• Log P: 0.12134398
• 摩尔折射率: 106.0036 cm^3
• 极化性: 41.415398 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.23
• LOG S: -3.58
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 8