4-oxo-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butanamide

• ChemBase编号: 477656
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC(=O)N)CC1)Cc1ncsc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H21N5O2S/c17-14(22)1-2-15(23)20-6-3-12(4-7-20)16-18-5-8-21(16)9-13-10-24-11-19-13/h5,8,10-12H,1-4,6-7,9H2,(H2,17,22)
• InChIKey: LBKNZHAWXHUJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butanamide
• IUPAC传统名: 4-oxo-4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butanamide
• 别名: 4-oxo-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}butanamide

理论计算性质

JChem

• Acid pKa: 16.032612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2573646
• LogD (pH = 7.4): -0.6296984
• Log P: -0.60230535
• 摩尔折射率: 90.362 cm^3
• 极化性: 34.605305 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.96
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6