5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 596952
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(ncc(CN2CC(C(=O)c3ccc(C(C)(C)C)cc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H29N3OS/c1-22(2,3)19-9-7-17(8-10-19)20(26)18-6-5-11-25(15-18)14-16-12-23-21(27-4)24-13-16/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3
• InChIKey: DPVAZHWWSGWJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: (4-tert-butylphenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.599064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3811834
• LogD (pH = 7.4): 4.698945
• Log P: 4.826449
• 摩尔折射率: 114.6808 cm^3
• 极化性: 44.086967 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.55
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5