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

• ChemBase编号: 777058
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(OC)cccc2)C1)CCCN1CCOCC1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C23H35N3O4/c1-29-21-8-3-2-6-19(21)7-4-11-24-23(28)20-9-10-22(27)26(18-20)13-5-12-25-14-16-30-17-15-25/h2-3,6,8,20H,4-5,7,9-18H2,1H3,(H,24,28)
• InChIKey: RUGXGUXOMFJVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.661732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3699751
• LogD (pH = 7.4): 0.92471695
• Log P: 1.0441564
• 摩尔折射率: 116.9512 cm^3
• 极化性: 45.495743 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9