N1,N1-dimethyl-N4-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1,4-dicarboxamide

• ChemBase编号: 823262
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: C(=O)(N1CCC(C(=O)NCCc2cc(C(F)(F)F)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-23(2)17(26)24-10-7-14(8-11-24)16(25)22-9-6-13-4-3-5-15(12-13)18(19,20)21/h3-5,12,14H,6-11H2,1-2H3,(H,22,25)
• InChIKey: YXDNVVNXQVCKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.249684
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.911697
• LogD (pH = 7.4): 1.9116973
• Log P: 1.9116973
• 摩尔折射率: 93.1715 cm^3
• 极化性: 34.52743 Å^3
• 极化表面积: 52.65 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: 1.83
• LOG S: -5.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4