2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 400395
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O2/c1-3-9-19(15-23)10-4-11-22(14-19)18(24)13-21(2)12-16-5-7-17(20)8-6-16/h3,5-8,23H,1,4,9-15H2,2H3
• InChIKey: DQNPRLXSEWYUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]ethanone
• 别名: {3-allyl-1-[N-(4-fluorobenzyl)-N-methylglycyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.06069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5071341
• LogD (pH = 7.4): 1.9102068
• Log P: 2.0734553
• 摩尔折射率: 94.5498 cm^3
• 极化性: 36.3034 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7