5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 359552
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c[nH]c(=O)cc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H19N5O2S/c24-16-2-1-14(9-20-16)18(25)22-6-3-13(4-7-22)17-19-5-8-23(17)10-15-11-26-12-21-15/h1-2,5,8-9,11-13H,3-4,6-7,10H2,(H,20,24)
• InChIKey: WXYFEXLFLMJVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6000274
• LogD (pH = 7.4): 0.027393006
• Log P: 0.055036027
• 摩尔折射率: 99.0473 cm^3
• 极化性: 37.056587 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -1.33
• LOG S: -2.07
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4