N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 469672
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccc(s1)C
• InChI: InChI=1S/C19H27N3O3S/c1-14-5-7-16(26-14)12-20-19(25)15-6-8-18(24)22(13-15)11-3-10-21-9-2-4-17(21)23/h5,7,15H,2-4,6,8-13H2,1H3,(H,20,25)
• InChIKey: NHXAMGKAPMGWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.279209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6997375
• LogD (pH = 7.4): 0.6997377
• Log P: 0.6997377
• 摩尔折射率: 101.1702 cm^3
• 极化性: 38.742935 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.43
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7