1-(cyclopropylmethyl)-3-hydroxy-3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one

• ChemBase编号: 734222
• 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)CNCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc(cc1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)15-6-4-13(5-7-15)10-22-12-17(25)8-1-9-23(16(17)24)11-14-2-3-14/h4-7,14,22,25H,1-3,8-12H2
• InChIKey: NOBQKGZPHAINLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[4-(trifluoromethyl)benzyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5527576
• LogD (pH = 7.4): 1.0889357
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6