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

• ChemBase编号: 733017
• 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)CNCc1nc(cs1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1scc(n1)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-5-3-6-16(9-14)11-22-8-4-7-19(24,18(22)23)13-20-10-17-21-15(2)12-25-17/h3,5-6,9,12,20,24H,4,7-8,10-11,13H2,1-2H3
• InChIKey: NRLXLLNPMCOVRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07061083
• LogD (pH = 7.4): 1.5473629
• Log P: 1.7548211
• 摩尔折射率: 99.3302 cm^3
• 极化性: 38.579735 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.35
• LOG S: -4.12
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6