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

• ChemBase编号: 599780
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CC(C(=O)NCCc2ccc(cc2)OCC)CCC1)N(C)C
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-4-25-17-9-7-15(8-10-17)11-12-20-18(23)16-6-5-13-22(14-16)19(24)21(2)3/h7-10,16H,4-6,11-14H2,1-3H3,(H,20,23)
• InChIKey: XGUXHZAQUNEFPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.746671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3888928
• LogD (pH = 7.4): 1.388893
• Log P: 1.388893
• 摩尔折射率: 98.2556 cm^3
• 极化性: 37.773453 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.08
• LOG S: -3.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6