1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 570970
• 分子式: C18H25NO3S
• 平均质量: 335.461
• 单一同位素质量: 335.15551467
• SMILES: N1(C(=O)CCSC)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C18H25NO3S/c1-13-11-15(22-2)6-7-16(13)18(21)14-5-4-9-19(12-14)17(20)8-10-23-3/h6-7,11,14H,4-5,8-10,12H2,1-3H3
• InChIKey: LHLQKTPZKIEAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (4-methoxy-2-methylphenyl){1-[3-(methylthio)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.679873
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8142142
• LogD (pH = 7.4): 2.8142145
• Log P: 2.8142145
• 摩尔折射率: 94.8899 cm^3
• 极化性: 36.6186 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4