N-[2-(5-methylthiophen-2-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 717873
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: N1(C(=O)CCC(C(=O)NCCc2sc(cc2)C)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1ccc(s1)C
• InChI: InChI=1S/C20H31N3O3S/c1-16-3-5-18(27-16)7-8-21-20(25)17-4-6-19(24)23(15-17)10-2-9-22-11-13-26-14-12-22/h3,5,17H,2,4,6-15H2,1H3,(H,21,25)
• InChIKey: KASALFWDIQJAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methylthiophen-2-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(5-methyl-2-thienyl)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.703343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.098130256
• LogD (pH = 7.4): 1.1965617
• Log P: 1.3160012
• 摩尔折射率: 107.9436 cm^3
• 极化性: 41.56891 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8