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

• ChemBase编号: 706384
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nccc(c2)CO)CCC1
• Canonical SMILES: OCc1ccnc(c1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H21N5OS/c24-11-14-3-4-19-17(8-14)22-6-1-2-15(9-22)18-20-5-7-23(18)10-16-12-25-13-21-16/h3-5,7-8,12-13,15,24H,1-2,6,9-11H2
• InChIKey: YVHOVYJGJUZHCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.898927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10963355
• LogD (pH = 7.4): 1.6752462
• Log P: 1.8093432
• 摩尔折射率: 98.6923 cm^3
• 极化性: 36.97747 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: -0.17
• LOG S: -2.96
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5