3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 782921
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2c(nccc2)O)CCC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C18H19N5O2S/c24-17-15(4-1-5-20-17)18(25)23-7-2-3-13(9-23)16-19-6-8-22(16)10-14-11-26-12-21-14/h1,4-6,8,11-13H,2-3,7,9-10H2,(H,20,24)
• InChIKey: DLUXMCPEIJCWHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4719895
• LogD (pH = 7.4): 2.086214
• Log P: 2.1130762
• 摩尔折射率: 98.3005 cm^3
• 极化性: 36.9454 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.2
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4