1-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 756332
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: c1(scc(c1)CN1CC(CCc2ccccc2)(CO)CCC1)C(=O)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1csc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H27NO2S/c1-17(24)20-12-19(14-25-20)13-22-11-5-9-21(15-22,16-23)10-8-18-6-3-2-4-7-18/h2-4,6-7,12,14,23H,5,8-11,13,15-16H2,1H3
• InChIKey: LDCRNQAKZSMNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.684152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.758931
• LogD (pH = 7.4): 3.3835645
• Log P: 3.7206814
• 摩尔折射率: 103.9768 cm^3
• 极化性: 40.2369 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.74
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7