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

• ChemBase编号: 694507
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H21N5O2S/c17-14(22)3-4-15(23)20-6-1-2-12(8-20)16-18-5-7-21(16)9-13-10-24-11-19-13/h5,7,10-12H,1-4,6,8-9H2,(H2,17,22)
• InChIKey: WGDIVVOLWFZVGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.879012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0874552
• LogD (pH = 7.4): -0.47222793
• Log P: -0.44639787
• 摩尔折射率: 90.208 cm^3
• 极化性: 34.60522 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: -1.23
• LOG S: -1.99
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6