3-(4-tert-butylbenzoyl)-1-(thian-4-yl)piperidine

• ChemBase编号: 639890
• 分子式: C21H31NOS
• 平均质量: 345.54194
• 单一同位素质量: 345.21263562
• SMILES: N1(CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C21H31NOS/c1-21(2,3)18-8-6-16(7-9-18)20(23)17-5-4-12-22(15-17)19-10-13-24-14-11-19/h6-9,17,19H,4-5,10-15H2,1-3H3
• InChIKey: PDRVYFIDBHSGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butylbenzoyl)-1-(thian-4-yl)piperidine
• IUPAC传统名: 3-(4-tert-butylbenzoyl)-1-(thian-4-yl)piperidine
• 别名: (4-tert-butylphenyl)[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.599842
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3271853
• LogD (pH = 7.4): 2.875928
• Log P: 4.571143
• 摩尔折射率: 105.1521 cm^3
• 极化性: 41.08405 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.6
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4