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

• ChemBase编号: 758047
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(CCSC)O)CC1)CC1CCC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nccn1CC1CCC1)O
• InChI: InChI=1S/C18H29N3O2S/c1-24-12-7-16(22)18(23)20-9-5-15(6-10-20)17-19-8-11-21(17)13-14-3-2-4-14/h8,11,14-16,22H,2-7,9-10,12-13H2,1H3
• InChIKey: RPRBAQGMVLIFGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1447735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86277515
• LogD (pH = 7.4): 1.512609
• Log P: 1.5431273
• 摩尔折射率: 98.1755 cm^3
• 极化性: 38.121784 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7