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

• ChemBase编号: 770987
• 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(ccc(c4)OC)O)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C24H30F3N3O2/c1-32-22-7-8-23(31)18(14-22)16-28-9-3-6-21(17-28)30-12-10-29(11-13-30)20-5-2-4-19(15-20)24(25,26)27/h2,4-5,7-8,14-15,21,31H,3,6,9-13,16-17H2,1H3
• InChIKey: DSLMRCXEXGHJEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.656768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1276517
• LogD (pH = 7.4): 2.6845472
• Log P: 3.7496288
• 摩尔折射率: 120.7974 cm^3
• 极化性: 45.15915 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: 4.47
• LOG S: -4.38
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4