1-(dimethyl-1,3-thiazole-5-carbonyl)-3-methyl-3-phenylpiperidine

• ChemBase编号: 415857
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C18H22N2OS/c1-13-16(22-14(2)19-13)17(21)20-11-7-10-18(3,12-20)15-8-5-4-6-9-15/h4-6,8-9H,7,10-12H2,1-3H3
• InChIKey: MHLUQJZPIUICAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-methyl-3-phenylpiperidine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-methyl-3-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0439596
• LogD (pH = 7.4): 3.044048
• Log P: 3.044049
• 摩尔折射率: 90.0612 cm^3
• 极化性: 34.38249 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.14
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2