2-hydroxy-4-(methylsulfanyl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 722697
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(CCSC)O)CC1)Cc1ccncc1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)O
• InChI: InChI=1S/C19H26N4O2S/c1-26-13-6-17(24)19(25)22-10-4-16(5-11-22)18-21-9-12-23(18)14-15-2-7-20-8-3-15/h2-3,7-9,12,16-17,24H,4-6,10-11,13-14H2,1H3
• InChIKey: LEYRPALYTUYQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 4-(methylthio)-1-oxo-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 13.1447735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10489655
• LogD (pH = 7.4): 0.791494
• Log P: 0.824782
• 摩尔折射率: 104.0882 cm^3
• 极化性: 40.178024 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.28
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7