4-methoxy-4-phenyl-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 721865
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)(OC)c1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-3-7-17-20-16(14-24-17)18(22)21-12-10-19(23-2,11-13-21)15-8-5-4-6-9-15/h4-6,8-9,14H,3,7,10-13H2,1-2H3
• InChIKey: DMVPLCXRGARZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-4-phenyl-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-methoxy-4-phenyl-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: 4-methoxy-4-phenyl-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1934762
• LogD (pH = 7.4): 3.1934786
• Log P: 3.1934786
• 摩尔折射率: 96.4125 cm^3
• 极化性: 36.998653 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.38
• LOG S: -3.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5