2-(1-ethylpiperidin-4-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 514723
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C19H30N2O2S/c1-2-20-9-5-15(6-10-20)14-18(22)21-11-7-16(8-12-21)19(23)17-4-3-13-24-17/h3-4,13,15-16,19,23H,2,5-12,14H2,1H3
• InChIKey: OTRXPURAZBSEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}ethanone
• 别名: {1-[(1-ethylpiperidin-4-yl)acetyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.299527
• LogD (pH = 7.4): 0.2707286
• Log P: 1.924881
• 摩尔折射率: 99.0243 cm^3
• 极化性: 38.49943 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.62
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5