3-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 373078
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(n(ccn1)C)C(C1CCN(CCC(=O)Nc2nccs2)CC1)O
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C16H23N5O2S/c1-20-10-5-17-15(20)14(23)12-2-7-21(8-3-12)9-4-13(22)19-16-18-6-11-24-16/h5-6,10-12,14,23H,2-4,7-9H2,1H3,(H,18,19,22)
• InChIKey: JTNROISVBVFOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.335009
• LogD (pH = 7.4): -0.3015241
• Log P: 0.57597244
• 摩尔折射率: 93.8098 cm^3
• 极化性: 35.52377 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.92
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6