1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 363637
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C21H28N2O2S/c1-14(2)20-22-16(4)19(26-20)21(24)23-10-6-8-17(12-23)13-25-18-9-5-7-15(3)11-18/h5,7,9,11,14,17H,6,8,10,12-13H2,1-4H3
• InChIKey: KMAMPIHBNXYVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2281623
• LogD (pH = 7.4): 4.2282166
• Log P: 4.2282176
• 摩尔折射率: 105.9005 cm^3
• 极化性: 40.512917 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: 3.65
• LOG S: -5.03
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5