[3-(cyclopropylmethyl)-1-(2-methanesulfonylethyl)piperidin-3-yl]methanol

• ChemBase编号: 712560
• 分子式: C13H25NO3S
• 平均质量: 275.4075
• 单一同位素质量: 275.15551467
• SMILES: S(=O)(=O)(CCN1CC(CC2CC2)(CO)CCC1)C
• Canonical SMILES: OCC1(CCCN(C1)CCS(=O)(=O)C)CC1CC1
• InChI: InChI=1S/C13H25NO3S/c1-18(16,17)8-7-14-6-2-5-13(10-14,11-15)9-12-3-4-12/h12,15H,2-11H2,1H3
• InChIKey: ZQWVGXFUPWATQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(2-methanesulfonylethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(2-methanesulfonylethyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[2-(methylsulfonyl)ethyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7884415
• LogD (pH = 7.4): -0.31019244
• Log P: -0.10513883
• 摩尔折射率: 72.7903 cm^3
• 极化性: 29.550867 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.78
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6