1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 357427
• 分子式: C17H23NO4S
• 平均质量: 337.43382
• 单一同位素质量: 337.13477922
• SMILES: N1(C(=O)CSC)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H23NO4S/c1-21-14-7-6-12(9-15(14)22-2)17(20)13-5-4-8-18(10-13)16(19)11-23-3/h6-7,9,13H,4-5,8,10-11H2,1-3H3
• InChIKey: BMAYYVBOJUEHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: (3,4-dimethoxyphenyl){1-[(methylthio)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.439938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6985531
• LogD (pH = 7.4): 1.6985531
• Log P: 1.6985531
• 摩尔折射率: 91.7109 cm^3
• 极化性: 35.55019 Å^3
• 极化表面积: 55.84 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: 2.24
• LOG S: -2.13
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3