1-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 765754
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccccc1C(=O)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H24FNO3/c1-16(26)19-7-2-3-8-20(19)21(27)24-11-9-22(15-25,10-12-24)14-17-5-4-6-18(23)13-17/h2-8,13,25H,9-12,14-15H2,1H3
• InChIKey: GQXCTOUKWRDJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-(2-{[4-(3-fluorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.945059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7066214
• LogD (pH = 7.4): 2.7066214
• Log P: 2.7066214
• 摩尔折射率: 103.1854 cm^3
• 极化性: 38.860508 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: 2.13
• LOG S: -4.21
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5