3-[2-(3-methoxyphenyl)ethyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 829505
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-20-18(13-24-14)19(22)21-10-4-6-16(12-21)9-8-15-5-3-7-17(11-15)23-2/h3,5,7,11,13,16H,4,6,8-10,12H2,1-2H3
• InChIKey: HPPYHNDGDVGEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-[(2-methyl-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): 3.519552
• LogD (pH = 7.4): 3.519555
• Log P: 3.519555
• 摩尔折射率: 96.5807 cm^3
• 极化性: 36.91213 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: 3.41
• LOG S: -4.83
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4