[3-(cyclopropylmethyl)-1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 494709
• 分子式: C18H25F2NO2
• 平均质量: 325.3934064
• 单一同位素质量: 325.18533549
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1OC(F)F)CC1CC1
• InChI: InChI=1S/C18H25F2NO2/c19-17(20)23-16-5-2-1-4-15(16)11-21-9-3-8-18(12-21,13-22)10-14-6-7-14/h1-2,4-5,14,17,22H,3,6-13H2
• InChIKey: IGEZMPUYYOVLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[2-(difluoromethoxy)benzyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2783422
• LogD (pH = 7.4): 3.0378373
• Log P: 3.7087288
• 摩尔折射率: 85.8076 cm^3
• 极化性: 33.20783 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.19
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7