1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 690965
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c1-13-21-16(12-25-13)10-17(23)22-8-5-14(6-9-22)18(24)20-11-15-4-2-3-7-19-15/h2-4,7,12,14H,5-6,8-11H2,1H3,(H,20,24)
• InChIKey: VEUAXWSRBJLEFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47788838
• LogD (pH = 7.4): 0.49697956
• Log P: 0.49722815
• 摩尔折射率: 95.2926 cm^3
• 极化性: 36.85159 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -1.69
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5