3-[(dimethylamino)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 403305
• 分子式: C16H23F3N2O2
• 平均质量: 332.3612296
• 单一同位素质量: 332.17116265
• SMILES: C(Oc1ccc(CN2CC(CN(C)C)(O)CCC2)cc1)(F)(F)F
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C16H23F3N2O2/c1-20(2)11-15(22)8-3-9-21(12-15)10-13-4-6-14(7-5-13)23-16(17,18)19/h4-7,22H,3,8-12H2,1-2H3
• InChIKey: RFEFCPHSKRPXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-(trifluoromethoxy)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0417795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7147402
• LogD (pH = 7.4): 0.8697128
• Log P: 3.0636299
• 摩尔折射率: 79.0832 cm^3
• 极化性: 31.587177 Å^3
• 极化表面积: 35.94 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: 2.4
• LOG S: -2.67
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6