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

• ChemBase编号: 474118
• 分子式: C24H31F3N2O2
• 平均质量: 436.5103496
• 单一同位素质量: 436.2337629
• SMILES: C(c1cc(CCN2CC(CN(Cc3cc(c(cc3)O)OC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COc1cc(ccc1O)CN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H31F3N2O2/c1-28(15-19-8-9-22(30)23(14-19)31-2)16-20-6-4-11-29(17-20)12-10-18-5-3-7-21(13-18)24(25,26)27/h3,5,7-9,13-14,20,30H,4,6,10-12,15-17H2,1-2H3
• InChIKey: NLCXYBYOMZRXHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.287433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.588054
• LogD (pH = 7.4): 2.1263807
• Log P: 4.2817907
• 摩尔折射率: 118.5564 cm^3
• 极化性: 44.644943 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.8
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7