3-(5-fluoro-2-methoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine

• ChemBase编号: 483394
• 分子式: C22H22FNO2
• 平均质量: 351.4139832
• 单一同位素质量: 351.16345717
• SMILES: c1(C(=O)C2CN(CC#Cc3ccccc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)CC#Cc1ccccc1)F
• InChI: InChI=1S/C22H22FNO2/c1-26-21-12-11-19(23)15-20(21)22(25)18-10-6-14-24(16-18)13-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,18H,6,10,13-14,16H2,1H3
• InChIKey: MGUVVMSWABHOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine
• 别名: (5-fluoro-2-methoxyphenyl)[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.755827
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0322473
• LogD (pH = 7.4): 4.2582035
• Log P: 4.3567743
• 摩尔折射率: 98.9572 cm^3
• 极化性: 38.40711 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 4.39
• LOG S: -4.36
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5