1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 336676
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(Nc2ccccc2)CCC1
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCCC(C1)Nc1ccccc1)C
• InChI: InChI=1S/C18H24N4OS/c1-21(2)12-17-20-16(13-24-17)18(23)22-10-6-9-15(11-22)19-14-7-4-3-5-8-14/h3-5,7-8,13,15,19H,6,9-12H2,1-2H3
• InChIKey: GPEHAQBYPUKYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-N-phenylpiperidin-3-amine
• 别名: 1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.242217
• LogD (pH = 7.4): 2.043222
• Log P: 2.070508
• 摩尔折射率: 99.1299 cm^3
• 极化性: 37.217983 Å^3
• 极化表面积: 48.47 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: 0.99
• LOG S: -2.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5