1-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 751652
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)C(=O)CCc1ccccc1)N
• InChI: InChI=1S/C20H25N3O2S/c1-2-16-18(26-20(21)22-16)19(25)23-12-6-9-15(13-23)17(24)11-10-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H2,21,22)
• InChIKey: GGRQGUZAIBDJML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.810063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5852406
• LogD (pH = 7.4): 3.5872273
• Log P: 3.5872526
• 摩尔折射率: 104.4163 cm^3
• 极化性: 39.367645 Å^3
• 极化表面积: 76.29 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: 1.58
• LOG S: -3.26
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6