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

• ChemBase编号: 346675
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)C)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCc1ccc(s1)C
• InChI: InChI=1S/C19H29N3O3S/c1-15-3-5-17(26-15)13-20-19(24)16-4-6-18(23)22(14-16)8-2-7-21-9-11-25-12-10-21/h3,5,16H,2,4,6-14H2,1H3,(H,20,24)
• InChIKey: HYBZZBOJNSWIAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38679144
• LogD (pH = 7.4): 0.9079005
• Log P: 1.0273399
• 摩尔折射率: 103.0782 cm^3
• 极化性: 39.733326 Å^3
• 极化表面积: 61.88 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: 1.4
• LOG S: -1.8
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7