{4-[(2-chlorophenyl)methyl]-1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}methanol

• ChemBase编号: 422929
• 分子式: C18H22ClNO3S2
• 平均质量: 399.95518
• 单一同位素质量: 399.07296325
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1scc(c1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClNO3S2/c1-14-10-17(24-12-14)25(22,23)20-8-6-18(13-21,7-9-20)11-15-4-2-3-5-16(15)19/h2-5,10,12,21H,6-9,11,13H2,1H3
• InChIKey: SOPUYNGDOZTDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-chlorophenyl)methyl]-1-[(4-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(2-chlorophenyl)methyl]-1-(4-methylthiophen-2-ylsulfonyl)piperidin-4-yl}methanol
• 别名: {4-(2-chlorobenzyl)-1-[(4-methyl-2-thienyl)sulfonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8255665
• LogD (pH = 7.4): 3.8255665
• Log P: 3.8255665
• 摩尔折射率: 101.7574 cm^3
• 极化性: 40.255558 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: 3.93
• LOG S: -4.53
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4