3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 464165
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCc1ncsc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCc1cscn1
• InChI: InChI=1S/C19H25N3O2S/c1-15-4-2-5-16(10-15)11-22-9-3-7-19(24,18(22)23)13-20-8-6-17-12-25-14-21-17/h2,4-5,10,12,14,20,24H,3,6-9,11,13H2,1H3
• InChIKey: FKVGLYUFZMZIIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({[2-(1,3-thiazol-4-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0498604
• LogD (pH = 7.4): 0.55456334
• Log P: 1.868769
• 摩尔折射率: 99.5889 cm^3
• 极化性: 38.579636 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 0.98
• LOG S: -2.66
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7