1-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-3-phenylpropan-1-one

• ChemBase编号: 489482
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(CC(=O)N2CC(C(=O)CCc3ccccc3)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1sc(nc1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c1-15-20(26-16(2)22-15)13-21(25)23-12-6-9-18(14-23)19(24)11-10-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-14H2,1-2H3
• InChIKey: XXDHOJNMXFAJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.659643
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1327426
• LogD (pH = 7.4): 3.1345992
• Log P: 3.1346228
• 摩尔折射率: 104.1078 cm^3
• 极化性: 40.18186 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 2.77
• LOG S: -4.27
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 6