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

• ChemBase编号: 362064
• 分子式: C23H29F3N2O
• 平均质量: 406.4843696
• 单一同位素质量: 406.22319822
• SMILES: C(c1cc(CCN2CC(CN(Cc3c(O)cccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1O)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H29F3N2O/c1-27(17-20-8-2-3-10-22(20)29)15-19-7-5-12-28(16-19)13-11-18-6-4-9-21(14-18)23(24,25)26/h2-4,6,8-10,14,19,29H,5,7,11-13,15-17H2,1H3
• InChIKey: MYCIQRCOJJVUHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.514724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6478649
• LogD (pH = 7.4): 2.212558
• Log P: 3.6529696
• 摩尔折射率: 112.0932 cm^3
• 极化性: 42.104355 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -4.48
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7