2-(4-{[4-(difluoromethoxy)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 693991
• 分子式: C20H31F2N3O2
• 平均质量: 383.4758464
• 单一同位素质量: 383.23843369
• SMILES: N1(C(CN(CC1)Cc1ccc(OC(F)F)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C20H31F2N3O2/c1-23-9-6-17(7-10-23)25-12-11-24(15-18(25)8-13-26)14-16-2-4-19(5-3-16)27-20(21)22/h2-5,17-18,20,26H,6-15H2,1H3
• InChIKey: LDOSKCAAKASYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(difluoromethoxy)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(difluoromethoxy)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[4-(difluoromethoxy)benzyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3888524
• LogD (pH = 7.4): -0.25494373
• Log P: 1.98728
• 摩尔折射率: 103.4019 cm^3
• 极化性: 39.93262 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -0.86
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6