2-methoxy-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 397345
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: C(c1cc(N2CCN(C3CN(Cc4cc(c(cc4)OC)O)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-32-23-8-7-18(14-22(23)31)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: HPRRPGXHKUZGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 2-methoxy-5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]phenol
• 别名: 2-methoxy-5-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.882841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.495977
• LogD (pH = 7.4): 3.2819896
• Log P: 4.3352675
• 摩尔折射率: 120.7974 cm^3
• 极化性: 45.161255 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: 4.27
• LOG S: -4.4
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4