1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-{[(2-fluorophenyl)methyl](methyl)amino}ethan-1-one

• ChemBase编号: 577985
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C18H27FN2O2/c1-3-18(14-22)9-6-10-21(13-18)17(23)12-20(2)11-15-7-4-5-8-16(15)19/h4-5,7-8,22H,3,6,9-14H2,1-2H3
• InChIKey: KYMXKUFMMGRNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-{[(2-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC传统名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-{[(2-fluorophenyl)methyl](methyl)amino}ethanone
• 别名: {3-ethyl-1-[N-(2-fluorobenzyl)-N-methylglycyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.067713
• LogD (pH = 7.4): 1.8995073
• Log P: 1.9328747
• 摩尔折射率: 89.9047 cm^3
• 极化性: 34.708485 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6