1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}but-3-en-1-one

• ChemBase编号: 635181
• 分子式: C17H22FNO2
• 平均质量: 291.3604832
• 单一同位素质量: 291.16345717
• SMILES: N1(C(=O)CC=C)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FNO2/c1-2-4-16(21)19-10-3-9-17(12-19,13-20)11-14-5-7-15(18)8-6-14/h2,5-8,20H,1,3-4,9-13H2
• InChIKey: UTRSIDASUSELCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}but-3-en-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}but-3-en-1-one
• 别名: [1-(3-butenoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059631
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2918231
• LogD (pH = 7.4): 2.2918236
• Log P: 2.2918236
• 摩尔折射率: 81.2301 cm^3
• 极化性: 31.09983 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5