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

• ChemBase编号: 658008
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: n1c(csc1C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1csc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C19H24N2OS/c1-15-20-18(14-23-15)13-21-11-5-8-17(12-21)19(22)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3
• InChIKey: LEUMMZJLDNUCOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.006618
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1831052
• LogD (pH = 7.4): 3.4913943
• Log P: 3.615524
• 摩尔折射率: 94.8295 cm^3
• 极化性: 36.89742 Å^3
• 极化表面积: 33.2 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: 2.68
• LOG S: -2.88
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6