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

• ChemBase编号: 547214
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nnc(o1)C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nnc(o1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-13-22-23-18(26-13)10-24-8-2-3-15(9-24)19(25)21-16-6-4-14(5-7-16)17-11-27-12-20-17/h4-7,11-12,15H,2-3,8-10H2,1H3,(H,21,25)
• InChIKey: RKBNAQJCOMCULV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6473055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15692054
• LogD (pH = 7.4): 1.2714807
• Log P: 1.447502
• 摩尔折射率: 105.7718 cm^3
• 极化性: 40.40445 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.88
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5