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

• ChemBase编号: 630908
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(c2ccc(CNC(=O)CCc3c(ncs3)C)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C20H27N3OS/c1-15-4-3-11-23(13-15)18-7-5-17(6-8-18)12-21-20(24)10-9-19-16(2)22-14-25-19/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,21,24)
• InChIKey: PYEUJBFBLNULGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.2
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.1127572
• LogD (pH = 7.4): 3.4365757
• Log P: 3.4427545
• 摩尔折射率: 104.0783 cm^3
• 极化性: 39.482723 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
• Acid pKa: 15.555495
• 质子受体: 3