1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 652163
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccc(cc2)OC)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O4/c1-24-13-12-21-14-16(7-10-18(21)22)19(23)20-11-3-4-15-5-8-17(25-2)9-6-15/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3,(H,20,23)
• InChIKey: RLWSTSGSHXTULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.65661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1370769
• LogD (pH = 7.4): 1.1370771
• Log P: 1.1370771
• 摩尔折射率: 96.0357 cm^3
• 极化性: 37.33756 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.39
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7