{1-[(5-chlorothiophen-2-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase编号: 542554
• 分子式: C18H22ClNO4S2
• 平均质量: 415.95458
• 单一同位素质量: 415.06787787
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc(s1)Cl)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H22ClNO4S2/c1-24-15-4-2-14(3-5-15)12-18(13-21)8-10-20(11-9-18)26(22,23)17-7-6-16(19)25-17/h2-7,21H,8-13H2,1H3
• InChIKey: GBMLSLGBPOXCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-chlorothiophen-2-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC传统名: [1-(5-chlorothiophen-2-ylsulfonyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-[(5-chloro-2-thienyl)sulfonyl]-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3204699
• LogD (pH = 7.4): 3.3204699
• Log P: 3.3204699
• 摩尔折射率: 102.3393 cm^3
• 极化性: 41.113754 Å^3
• 极化表面积: 66.84 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.1
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4