{1-[(3-methylthiophen-2-yl)sulfonyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol

• ChemBase编号: 699982
• 分子式: C17H27NO4S2
• 平均质量: 373.53058
• 单一同位素质量: 373.13815035
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1sccc1C)CC1CCCCO1
• InChI: InChI=1S/C17H27NO4S2/c1-14-5-11-23-16(14)24(20,21)18-8-6-17(13-19,7-9-18)12-15-4-2-3-10-22-15/h5,11,15,19H,2-4,6-10,12-13H2,1H3
• InChIKey: MPICIEXRWDPIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-methylthiophen-2-yl)sulfonyl]-4-(oxan-2-ylmethyl)piperidin-4-yl}methanol
• IUPAC传统名: [1-(3-methylthiophen-2-ylsulfonyl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• 别名: [1-[(3-methyl-2-thienyl)sulfonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.204299
• LogD (pH = 7.4): 2.204299
• Log P: 2.204299
• 摩尔折射率: 95.3497 cm^3
• 极化性: 38.05629 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4