{1-[(5-butylthiophen-2-yl)methyl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 593220
• 分子式: C17H29NOS
• 平均质量: 295.48326
• 单一同位素质量: 295.19698555
• SMILES: s1c(ccc1CCCC)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCCCc1ccc(s1)CN1CCCC(C1)(CC)CO
• InChI: InChI=1S/C17H29NOS/c1-3-5-7-15-8-9-16(20-15)12-18-11-6-10-17(4-2,13-18)14-19/h8-9,19H,3-7,10-14H2,1-2H3
• InChIKey: DTHPWUPIRITZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-butylthiophen-2-yl)methyl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-butylthiophen-2-yl)methyl]-3-ethylpiperidin-3-yl}methanol
• 别名: {1-[(5-butyl-2-thienyl)methyl]-3-ethylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.071733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.294402
• LogD (pH = 7.4): 2.8109698
• Log P: 4.564228
• 摩尔折射率: 87.6603 cm^3
• 极化性: 34.25621 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.05
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7