1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 767953
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c1-20-19-21-16(13-25-19)18(24)22-11-5-8-15(12-22)17(23)10-9-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,20,21)
• InChIKey: XXTMKHXYLQZYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 16.20801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.310454
• LogD (pH = 7.4): 3.3104615
• Log P: 3.3104615
• 摩尔折射率: 100.5352 cm^3
• 极化性: 37.60844 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6