N3-[(4-fluorophenyl)methyl]-N3-(2-methoxyethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 790166
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: C(=O)(N1CC(C(=O)N(Cc2ccc(F)cc2)CCOC)CCC1)N(C)C
• Canonical SMILES: COCCN(C(=O)C1CCCN(C1)C(=O)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O3/c1-21(2)19(25)23-10-4-5-16(14-23)18(24)22(11-12-26-3)13-15-6-8-17(20)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3
• InChIKey: BSPJQLPKLHKDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-fluorophenyl)methyl]-N3-(2-methoxyethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(4-fluorophenyl)methyl]-N3-(2-methoxyethyl)-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-(4-fluorobenzyl)-N~3~-(2-methoxyethyl)-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2204973
• LogD (pH = 7.4): 1.2204976
• Log P: 1.2204976
• 摩尔折射率: 98.4454 cm^3
• 极化性: 37.48839 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6