N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 567687
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N(C(=O)CO)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: OCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN2O3/c21-19-6-2-1-4-17(19)13-22-9-7-16(8-10-22)12-23(20(25)15-24)14-18-5-3-11-26-18/h1-2,4,6,16,18,24H,3,5,7-15H2
• InChIKey: SIIFZEWDAKIWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-hydroxy-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-2-hydroxy-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.63202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1167691
• LogD (pH = 7.4): 0.64981526
• Log P: 1.3729867
• 摩尔折射率: 99.3143 cm^3
• 极化性: 38.37341 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.56
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7