1-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 651167
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)sc(nc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-14-20-12-18(24-14)19(23)21-11-5-8-16(13-21)17(22)10-9-15-6-3-2-4-7-15/h2-4,6-7,12,16H,5,8-11,13H2,1H3
• InChIKey: XKYMPUXOSLXJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.663755
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.022965
• LogD (pH = 7.4): 3.0230858
• Log P: 3.0230873
• 摩尔折射率: 95.4649 cm^3
• 极化性: 36.391754 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.82
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5