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

• ChemBase编号: 651532
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: c1(CN2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C24H30F3N3O2/c1-32-23-9-3-8-22(31)21(23)17-28-10-4-7-20(16-28)30-13-11-29(12-14-30)19-6-2-5-18(15-19)24(25,26)27/h2-3,5-6,8-9,15,20,31H,4,7,10-14,16-17H2,1H3
• InChIKey: ALMMZULCUREUGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.280648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1998885
• LogD (pH = 7.4): 2.8251312
• Log P: 3.6008224
• 摩尔折射率: 120.7974 cm^3
• 极化性: 45.160267 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: -4.43
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4