2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 560915
• 分子式: C21H32F3N3O
• 平均质量: 399.4934896
• 单一同位素质量: 399.24974732
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H32F3N3O/c1-15(2)26-8-5-16(6-9-26)27-11-10-25(13-17(27)7-12-28)14-18-19(22)3-4-20(23)21(18)24/h3-4,15-17,28H,5-14H2,1-2H3
• InChIKey: CBVHPVIBZVPSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(2,3,6-trifluorobenzyl)-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): -2.0531442
• LogD (pH = 7.4): 0.24706814
• Log P: 2.4196818
• 摩尔折射率: 106.7464 cm^3
• 极化性: 40.70707 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: 3.25
• LOG S: -1.5
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5