1-[(2-propylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 388746
• 分子式: C23H27N5OS
• 平均质量: 421.55838
• 单一同位素质量: 421.19363151
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C23H27N5OS/c1-2-4-22-24-12-17(13-25-22)14-28-9-7-18(8-10-28)23(29)27-20-6-3-5-19(11-20)21-15-30-16-26-21/h3,5-6,11-13,15-16,18H,2,4,7-10,14H2,1H3,(H,27,29)
• InChIKey: PQTKEQUWUFYYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-propylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-propylpyrimidin-5-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-propyl-5-pyrimidinyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4787465
• LogD (pH = 7.4): 3.2005906
• Log P: 3.7024505
• 摩尔折射率: 121.7491 cm^3
• 极化性: 47.185795 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.41
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5