1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 686230
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C(=O)(N1CCC(Cc2cc(F)ccc2)(CC1)CO)C(=O)c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C(=O)c1ccccc1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22FNO3/c22-18-8-4-5-16(13-18)14-21(15-24)9-11-23(12-10-21)20(26)19(25)17-6-2-1-3-7-17/h1-8,13,24H,9-12,14-15H2
• InChIKey: RLCQIEOHQAIGMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-[4-(3-fluorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.094913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0086327
• LogD (pH = 7.4): 3.0086327
• Log P: 3.0086327
• 摩尔折射率: 97.7241 cm^3
• 极化性: 37.231148 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.94
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5