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

• ChemBase编号: 356617
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: C(=O)(N1CCC(NC(=O)Cc2nc(sc2)C)CC1)NC1CCCCC1
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-13-19-16(12-25-13)11-17(23)20-15-7-9-22(10-8-15)18(24)21-14-5-3-2-4-6-14/h12,14-15H,2-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: OSLSDNAJIPHXFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.801922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1371783
• LogD (pH = 7.4): 1.1385198
• Log P: 1.1385369
• 摩尔折射率: 97.6715 cm^3
• 极化性: 37.782616 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.18
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4