N3-[2-(4-ethoxyphenyl)propan-2-yl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 739144
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CC(C(=O)NC(c2ccc(cc2)OCC)(C)C)CCC1)N(C)C
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)C1CCCN(C1)C(=O)N(C)C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-6-26-17-11-9-16(10-12-17)20(2,3)21-18(24)15-8-7-13-23(14-15)19(25)22(4)5/h9-12,15H,6-8,13-14H2,1-5H3,(H,21,24)
• InChIKey: ADJOVJHMFVIGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(4-ethoxyphenyl)propan-2-yl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(4-ethoxyphenyl)propan-2-yl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[1-(4-ethoxyphenyl)-1-methylethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.277762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7973832
• LogD (pH = 7.4): 1.7973834
• Log P: 1.7973834
• 摩尔折射率: 102.5576 cm^3
• 极化性: 39.609634 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5