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

• ChemBase编号: 384710
• 分子式: C20H27NO3S2
• 平均质量: 393.56328
• 单一同位素质量: 393.14323573
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C20H27NO3S2/c1-17-9-15-25-19(17)26(23,24)21-13-11-20(16-22,12-14-21)10-5-8-18-6-3-2-4-7-18/h2-4,6-7,9,15,22H,5,8,10-14,16H2,1H3
• InChIKey: BGDPIWYFDZINMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.110659
• LogD (pH = 7.4): 4.110659
• Log P: 4.110659
• 摩尔折射率: 106.1546 cm^3
• 极化性: 42.02986 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.91
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6