[1-(cyclohex-1-ene-1-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 410082
• 分子式: C20H25F2NO2
• 平均质量: 349.4148064
• 单一同位素质量: 349.18533549
• SMILES: N1(C(=O)C2=CCCCC2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1=CCCCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H25F2NO2/c21-17-8-7-16(18(22)11-17)12-20(14-24)9-4-10-23(13-20)19(25)15-5-2-1-3-6-15/h5,7-8,11,24H,1-4,6,9-10,12-14H2
• InChIKey: UAMBGTPAHCQZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(cyclohex-1-ene-1-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(cyclohex-1-ene-1-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(1-cyclohexen-1-ylcarbonyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5572953
• LogD (pH = 7.4): 3.557299
• Log P: 3.557299
• 摩尔折射率: 94.2526 cm^3
• 极化性: 35.589466 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.75
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4