2-{4-[(2,3-difluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 539514
• 分子式: C21H33F2N3O
• 平均质量: 381.5030264
• 单一同位素质量: 381.25916913
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)F)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H33F2N3O/c1-16(2)25-9-6-18(7-10-25)26-12-11-24(15-19(26)8-13-27)14-17-4-3-5-20(22)21(17)23/h3-5,16,18-19,27H,6-15H2,1-2H3
• InChIKey: BNIMRXBFSNUKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-difluorophenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-difluorobenzyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5606341
• LogD (pH = 7.4): 0.021802504
• Log P: 2.27698
• 摩尔折射率: 106.53 cm^3
• 极化性: 41.000248 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -1.35
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5