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

• ChemBase编号: 741390
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(Cc1nccs1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)Cc1nccs1
• InChI: InChI=1S/C19H25N3O2S/c1-15-5-3-6-16(11-15)12-22-9-4-7-19(24,18(22)23)14-21(2)13-17-20-8-10-25-17/h3,5-6,8,10-11,24H,4,7,9,12-14H2,1-2H3
• InChIKey: HEYYSHDZNQHDAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40780795
• LogD (pH = 7.4): 1.8324
• Log P: 2.0064988
• 摩尔折射率: 100.0334 cm^3
• 极化性: 38.662872 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.42
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6