3-methyl-3-phenyl-1-(1,2-thiazole-5-carbonyl)piperidine

• ChemBase编号: 438905
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)sncc1
• Canonical SMILES: O=C(c1ccns1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H18N2OS/c1-16(13-6-3-2-4-7-13)9-5-11-18(12-16)15(19)14-8-10-17-20-14/h2-4,6-8,10H,5,9,11-12H2,1H3
• InChIKey: LDZHADNCVSNLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-(1,2-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-(1,2-thiazole-5-carbonyl)piperidine
• 别名: 1-(isothiazol-5-ylcarbonyl)-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): 3.1004221
• LogD (pH = 7.4): 3.1004348
• Log P: 3.100435
• 摩尔折射率: 81.7616 cm^3
• 极化性: 30.881365 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: 2.13
• LOG S: -4.0
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2