2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 576813
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(N1CCC(CC1)CO)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: OCC1CCN(CC1)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-18(2)15(13-3-5-14(17)6-4-13)16(21)19-9-7-12(11-20)8-10-19/h3-6,12,15,20H,7-11H2,1-2H3
• InChIKey: SLIXJQAKYCGGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {1-[(dimethylamino)(4-fluorophenyl)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4009325
• LogD (pH = 7.4): 1.0027908
• Log P: 1.166354
• 摩尔折射率: 80.8049 cm^3
• 极化性: 31.033047 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4