1-[3-(pyrazin-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 346809
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1cnccn1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C22H23N5O2S/c28-21(8-7-19-12-23-9-10-24-19)27-11-1-2-17(13-27)22(29)26-18-5-3-16(4-6-18)20-14-30-15-25-20/h3-6,9-10,12,14-15,17H,1-2,7-8,11,13H2,(H,26,29)
• InChIKey: XFYSWWDGPSULIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyrazin-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(pyrazin-2-yl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[3-(2-pyrazinyl)propanoyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.646648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4896593
• LogD (pH = 7.4): 1.4897307
• Log P: 1.4897319
• 摩尔折射率: 115.3224 cm^3
• 极化性: 45.099125 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -5.0
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6