4-(4-fluorophenyl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one

• ChemBase编号: 573559
• 分子式: C24H30FNO2
• 平均质量: 383.4989032
• 单一同位素质量: 383.22605743
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCc1ccc(cc1)F)Cc1ccccc1C
• InChI: InChI=1S/C24H30FNO2/c1-19-6-2-3-8-21(19)16-24(18-27)14-5-15-26(17-24)23(28)9-4-7-20-10-12-22(25)13-11-20/h2-3,6,8,10-13,27H,4-5,7,9,14-18H2,1H3
• InChIKey: IUZVJLBCOYVRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]butan-1-one
• 别名: [1-[4-(4-fluorophenyl)butanoyl]-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.687605
• LogD (pH = 7.4): 4.6876054
• Log P: 4.6876054
• 摩尔折射率: 110.9232 cm^3
• 极化性: 42.690125 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7