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

• ChemBase编号: 826603
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: N1(C(=O)Cc2cnccc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)Cc1cccnc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H23N5O2S/c1-15-25-26-22(30-15)17-7-4-8-18(13-17)24-21(29)19-9-2-3-11-27(19)20(28)12-16-6-5-10-23-14-16/h4-8,10,13-14,19H,2-3,9,11-12H2,1H3,(H,24,29)
• InChIKey: AAPORMBHVNMZQN-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-(pyridin-3-yl)acetyl]piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[2-(pyridin-3-yl)acetyl]piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-pyridinylacetyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0806675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8501798
• LogD (pH = 7.4): 1.9300721
• Log P: 1.9312199
• 摩尔折射率: 127.947 cm^3
• 极化性: 44.389988 Å^3
• 极化表面积: 88.08 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: 2.96
• LOG S: -5.86
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5