N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-2-carboxamide

• ChemBase编号: 381866
• 分子式: C21H25N5O3S
• 平均质量: 427.5199
• 单一同位素质量: 427.16781069
• SMILES: N1(C(=O)CN2C(=O)CCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CN1CCCC1=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H25N5O3S/c1-14-23-24-21(30-14)15-6-4-7-16(12-15)22-20(29)17-8-2-3-11-26(17)19(28)13-25-10-5-9-18(25)27/h4,6-7,12,17H,2-3,5,8-11,13H2,1H3,(H,22,29)
• InChIKey: ZLQSTWROQICEAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(2-oxo-1-pyrrolidinyl)acetyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.080644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6599418
• LogD (pH = 7.4): 0.65994734
• Log P: 0.6599483
• 摩尔折射率: 125.9775 cm^3
• 极化性: 43.58482 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.17
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5