methyl 4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 729753
• 分子式: C22H25NO3S
• 平均质量: 383.5038
• 单一同位素质量: 383.15551467
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C22H25NO3S/c1-26-22(25)18-7-5-16(6-8-18)14-23-13-3-4-19(15-23)21(24)17-9-11-20(27-2)12-10-17/h5-12,19H,3-4,13-15H2,1-2H3
• InChIKey: HBPQWJHSEOFBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[4-(methylthio)benzoyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 16.495516
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.126326
• LogD (pH = 7.4): 3.8818328
• Log P: 4.529594
• 摩尔折射率: 111.4299 cm^3
• 极化性: 42.96536 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -4.37
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5