1-(cyclopropylmethyl)-3-hydroxy-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one

• ChemBase编号: 823660
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cccc(c1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)15-4-1-3-14(9-15)10-22-12-17(25)7-2-8-23(16(17)24)11-13-5-6-13/h1,3-4,9,13,22,25H,2,5-8,10-12H2
• InChIKey: AANYFUDUGRVKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[3-(trifluoromethyl)benzyl]amino}methyl)-2-piperidinone

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.5319948
• LogD (pH = 7.4): 1.1216655
• Log P: 2.312023
• 摩尔折射率: 88.4652 cm^3
• 极化性: 33.55402 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.451974
• 质子受体: 3