1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 456695
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CSc1cccc(c1)OC
• InChI: InChI=1S/C15H21NO4S/c1-20-12-4-2-5-13(8-12)21-9-14(18)16-7-3-6-15(19,10-16)11-17/h2,4-5,8,17,19H,3,6-7,9-11H2,1H3
• InChIKey: KPCJMSSSMYGSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[(3-methoxyphenyl)sulfanyl]ethanone
• 别名: 3-(hydroxymethyl)-1-{[(3-methoxyphenyl)thio]acetyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25997984
• LogD (pH = 7.4): 0.25997955
• Log P: 0.25997984
• 摩尔折射率: 82.8133 cm^3
• 极化性: 32.36921 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.06
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5