1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(piperidin-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 694255
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC1CCNCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC1CCNCC1)F
• InChI: InChI=1S/C20H30FN3O3/c1-27-17-3-4-18(21)16(11-17)13-24-10-2-7-20(26,19(24)25)14-23-12-15-5-8-22-9-6-15/h3-4,11,15,22-23,26H,2,5-10,12-14H2,1H3
• InChIKey: NSFHBXCQYJQIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(piperidin-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(piperidin-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(piperidin-4-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.467683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.6856227
• LogD (pH = 7.4): -4.2913213
• Log P: 0.74298674
• 摩尔折射率: 102.2035 cm^3
• 极化性: 39.886086 Å^3
• 极化表面积: 73.83 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: 0.79
• LOG S: -2.64
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7