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

• ChemBase编号: 864293
• 分子式: C21H33F2N3O
• 平均质量: 381.5030264
• 单一同位素质量: 381.25916913
• SMILES: N1(CC(N(Cc2cc(c(cc2)F)F)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H33F2N3O/c1-16(2)24-8-5-18(6-9-24)26-11-10-25(19(15-26)7-12-27)14-17-3-4-20(22)21(23)13-17/h3-4,13,16,18-19,27H,5-12,14-15H2,1-2H3
• InChIKey: ZGYMLCPHDOXHEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7098627
• LogD (pH = 7.4): -0.12348513
• Log P: 2.27698
• 摩尔折射率: 106.53 cm^3
• 极化性: 41.00039 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: 3.08
• LOG S: -1.59
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5