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

• ChemBase编号: 439923
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: n1c(c(nc(c1C)C)C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc(C)c(nc1C)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C23H27N5OS/c1-15-16(2)26-21(17(3)25-15)12-28-10-4-5-19(11-28)23(29)27-20-8-6-18(7-9-20)22-13-30-14-24-22/h6-9,13-14,19H,4-5,10-12H2,1-3H3,(H,27,29)
• InChIKey: XGJJVKMCOTUCSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(1,3-thiazol-4-yl)phenyl]-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.647306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3130689
• LogD (pH = 7.4): 1.9527904
• Log P: 2.3100686
• 摩尔折射率: 120.017 cm^3
• 极化性: 47.02786 Å^3
• 极化表面积: 71.01 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: 3.37
• LOG S: -5.32
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5