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

• ChemBase编号: 380918
• 分子式: C17H24FNO3
• 平均质量: 309.3757632
• 单一同位素质量: 309.17402185
• SMILES: N1(C(=O)CCOC)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO3/c1-22-10-7-16(21)19-9-2-8-17(12-19,13-20)11-14-3-5-15(18)6-4-14/h3-6,20H,2,7-13H2,1H3
• InChIKey: ANKGUFZGHPKEQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.513598
• LogD (pH = 7.4): 1.5135982
• Log P: 1.5135982
• 摩尔折射率: 83.1109 cm^3
• 极化性: 32.061295 Å^3
• 极化表面积: 49.77 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: 1.12
• LOG S: -2.52
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5