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

• ChemBase编号: 673255
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(CCSC)O)CC1)CC1CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nccn1CC1CC1)O
• InChI: InChI=1S/C17H27N3O2S/c1-23-11-6-15(21)17(22)19-8-4-14(5-9-19)16-18-7-10-20(16)12-13-2-3-13/h7,10,13-15,21H,2-6,8-9,11-12H2,1H3
• InChIKey: LIVSPMDXNIOHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-{4-[1-(cyclopropylmethyl)-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): 0.4182065
• LogD (pH = 7.4): 1.0680404
• Log P: 1.0985585
• 摩尔折射率: 93.5745 cm^3
• 极化性: 36.283604 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: 1.37
• LOG S: -2.83
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7