3-(4-tert-butylbenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 500370
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: n1c(sc(c1)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H28N2OS/c1-15-22-12-19(25-15)14-23-11-5-6-17(13-23)20(24)16-7-9-18(10-8-16)21(2,3)4/h7-10,12,17H,5-6,11,13-14H2,1-4H3
• InChIKey: GXHUYHUQMWFDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: (4-tert-butylphenyl){1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.598665
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1330416
• LogD (pH = 7.4): 3.850466
• Log P: 4.357253
• 摩尔折射率: 104.7448 cm^3
• 极化性: 40.48475 Å^3
• 极化表面积: 33.2 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: 4.8
• LOG S: -4.27
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5