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

• ChemBase编号: 518560
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: N1(C(=O)C(N)(C)C)CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c1-17(2,22)16(24)23-10-4-6-14(12-23)9-8-13-5-3-7-15(11-13)18(19,20)21/h3,5,7,11,14H,4,6,8-10,12,22H2,1-2H3
• InChIKey: FORXSTDSYMDPJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.83004653
• LogD (pH = 7.4): 2.3574991
• Log P: 3.6105928
• 摩尔折射率: 88.7105 cm^3
• 极化性: 33.51359 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.88
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5