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

• ChemBase编号: 680031
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)C(=O)Cc1ccccc1)N
• InChI: InChI=1S/C19H23N3O2S/c1-2-15-17(25-19(20)21-15)18(24)22-10-6-9-14(12-22)16(23)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H2,20,21)
• InChIKey: HPOJTZXUHFRVHN-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]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.254287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1406717
• LogD (pH = 7.4): 3.1426585
• Log P: 3.142684
• 摩尔折射率: 99.8153 cm^3
• 极化性: 37.529594 Å^3
• 极化表面积: 76.29 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: 1
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 5