1-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 547327
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: c1(sc(nc1CC)C)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CCc1nc(sc1CN1CCCC(C1)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N2OS/c1-3-18-20(24-15(2)21-18)14-22-11-7-10-17(13-22)19(23)12-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3
• InChIKey: CUDOUXAKMOTBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401745
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3143064
• LogD (pH = 7.4): 3.084613
• Log P: 4.053829
• 摩尔折射率: 99.7532 cm^3
• 极化性: 38.656315 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: 3.49
• LOG S: -3.67
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6