3-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 618621
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)c(nc(s1)N)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C20H26N4O2S/c1-13-4-3-5-16(12-13)23-17(25)7-6-15-8-10-24(11-9-15)19(26)18-14(2)22-20(21)27-18/h3-5,12,15H,6-11H2,1-2H3,(H2,21,22)(H,23,25)
• InChIKey: GPSJOKFRFBVJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.2081375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7008216
• LogD (pH = 7.4): 2.703139
• Log P: 2.7031686
• 摩尔折射率: 109.564 cm^3
• 极化性: 40.428337 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 1.34
• LOG S: -3.16
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5