3,3,3-trifluoro-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 708825
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1(C(=O)CC(F)(F)F)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CC(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c1-15-5-2-3-7-17(15)24-11-9-23(10-12-24)16-6-4-8-25(14-16)18(26)13-19(20,21)22/h2-3,5,7,16H,4,6,8-14H2,1H3
• InChIKey: HMUZGWXYUKZICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(2-methylphenyl)-4-[1-(3,3,3-trifluoropropanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.86096
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.021329
• LogD (pH = 7.4): 2.7309494
• Log P: 3.217897
• 摩尔折射率: 96.6388 cm^3
• 极化性: 35.810047 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.75
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3