3-(1-methylpiperidin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

• ChemBase编号: 862168
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(c(scn1)CNC(=O)CCC1N(C)CCCC1)c1ccccc1
• Canonical SMILES: O=C(NCc1scnc1c1ccccc1)CCC1CCCCN1C
• InChI: InChI=1S/C19H25N3OS/c1-22-12-6-5-9-16(22)10-11-18(23)20-13-17-19(21-14-24-17)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,20,23)
• InChIKey: ROBHAPRGFOOGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 3-(1-methylpiperidin-2-yl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.59428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31825793
• LogD (pH = 7.4): 0.95893323
• Log P: 3.0694745
• 摩尔折射率: 98.4275 cm^3
• 极化性: 39.48195 Å^3
• 极化表面积: 45.23 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: 2.96
• LOG S: -4.24
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6