{4-[(3-fluorophenyl)methyl]-1-(thiophene-2-sulfonyl)piperidin-4-yl}methanol

• ChemBase编号: 647585
• 分子式: C17H20FNO3S2
• 平均质量: 369.4740032
• 单一同位素质量: 369.08686373
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(Cc2cc(F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cccs1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FNO3S2/c18-15-4-1-3-14(11-15)12-17(13-20)6-8-19(9-7-17)24(21,22)16-5-2-10-23-16/h1-5,10-11,20H,6-9,12-13H2
• InChIKey: YOFOCRPHAMCJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-(thiophene-2-sulfonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-(thiophene-2-sulfonyl)piperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-(2-thienylsulfonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8508024
• LogD (pH = 7.4): 2.8508024
• Log P: 2.8508024
• 摩尔折射率: 92.1278 cm^3
• 极化性: 36.320274 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.81
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4