1-(6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol

• ChemBase编号: 339027
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(ncc1)C1CCN(c2nc(C(O)C)ccc2)CC1)Cc1ncsc1
• Canonical SMILES: CC(c1cccc(n1)N1CCC(CC1)c1nccn1Cc1cscn1)O
• InChI: InChI=1S/C19H23N5OS/c1-14(25)17-3-2-4-18(22-17)23-8-5-15(6-9-23)19-20-7-10-24(19)11-16-12-26-13-21-16/h2-4,7,10,12-15,25H,5-6,8-9,11H2,1H3
• InChIKey: XGMGFUNMXQVYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 1-(6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridin-2-yl)ethanol
• 别名: 1-(6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyridinyl)ethanol

理论计算性质

JChem

• Acid pKa: 14.158146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78283376
• LogD (pH = 7.4): 2.1629405
• Log P: 2.3036718
• 摩尔折射率: 102.818 cm^3
• 极化性: 38.81545 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.33
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5