N3-{[4-(2-methoxyethoxy)phenyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 573733
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(N1CC(C(=O)NCc2ccc(cc2)OCCOC)CCC1)N(C)C
• Canonical SMILES: COCCOc1ccc(cc1)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O4/c1-21(2)19(24)22-10-4-5-16(14-22)18(23)20-13-15-6-8-17(9-7-15)26-12-11-25-3/h6-9,16H,4-5,10-14H2,1-3H3,(H,20,23)
• InChIKey: NAEQQXAKFIURAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[4-(2-methoxyethoxy)phenyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[4-(2-methoxyethoxy)phenyl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[4-(2-methoxyethoxy)benzyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.339588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69644815
• LogD (pH = 7.4): 0.69644827
• Log P: 0.6964483
• 摩尔折射率: 99.7955 cm^3
• 极化性: 38.48208 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7