2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 513322
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(CC(=O)N2CC(Nc3ccccc3)CCC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H23N3OS/c1-13-17(23-14(2)19-13)11-18(22)21-10-6-9-16(12-21)20-15-7-4-3-5-8-15/h3-5,7-8,16,20H,6,9-12H2,1-2H3
• InChIKey: AQJIJKCWBTZWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(phenylamino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(phenylamino)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9845711
• LogD (pH = 7.4): 2.036434
• Log P: 2.0371342
• 摩尔折射率: 94.4999 cm^3
• 极化性: 35.725708 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4