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

• ChemBase编号: 509466
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(ccs2)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCc1sccc1C
• InChI: InChI=1S/C20H29N3O3S/c1-15-8-13-27-17(15)7-9-21-20(26)16-5-6-19(25)23(14-16)12-3-11-22-10-2-4-18(22)24/h8,13,16H,2-7,9-12,14H2,1H3,(H,21,26)
• InChIKey: NUHSZWZBLNALPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.543265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8559593
• LogD (pH = 7.4): 0.8559595
• Log P: 0.85595953
• 摩尔折射率: 106.0205 cm^3
• 极化性: 40.573 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.59
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8