1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 613657
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCc2c(ncs2)C)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CCc1scnc1C
• InChI: InChI=1S/C17H24N4O2S/c1-12-14(24-11-19-12)3-4-15(22)21-8-5-13(6-9-21)16(23)17-18-7-10-20(17)2/h7,10-11,13,16,23H,3-6,8-9H2,1-2H3
• InChIKey: BOUMSNCLHFYTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14881258
• LogD (pH = 7.4): 0.50400317
• Log P: 0.5120369
• 摩尔折射率: 93.3989 cm^3
• 极化性: 35.745403 Å^3
• 极化表面积: 71.25 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: 0.41
• LOG S: -2.09
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5