1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 507124
• 分子式: C13H23NO2S
• 平均质量: 257.39222
• 单一同位素质量: 257.14494998
• SMILES: N1(C(=O)CSC)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C13H23NO2S/c1-17-8-12(16)14-6-2-5-13(9-14,10-15)7-11-3-4-11/h11,15H,2-10H2,1H3
• InChIKey: XSKFCOZSEGCZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(methylthio)acetyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0556376
• LogD (pH = 7.4): 1.0556376
• Log P: 1.0556376
• 摩尔折射率: 71.4743 cm^3
• 极化性: 28.111372 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5