2-methoxy-6-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 709290
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: C(c1cc(N2CCN(C3CN(Cc4c(c(OC)ccc4)O)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-32-22-9-2-5-18(23(22)31)16-28-10-4-8-21(17-28)30-13-11-29(12-14-30)20-7-3-6-19(15-20)24(25,26)27/h2-3,5-7,9,15,21,31H,4,8,10-14,16-17H2,1H3
• InChIKey: GKGPZQKHJUQBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-methoxy-6-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-methoxy-6-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.715333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1150774
• LogD (pH = 7.4): 2.6604133
• Log P: 3.76612
• 摩尔折射率: 120.7974 cm^3
• 极化性: 45.16148 Å^3
• 极化表面积: 39.18 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: 4.22
• LOG S: -4.42
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4