3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 671310
• 分子式: C21H32N2O3S
• 平均质量: 392.55538
• 单一同位素质量: 392.21336389
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C21H32N2O3S/c1-21(2,25)11-8-18-5-6-19(27-18)16-23-13-9-17(10-14-23)4-7-20(24)22-12-15-26-3/h5-6,17,25H,4,7,9-10,12-16H2,1-3H3,(H,22,24)
• InChIKey: HZMDRLGXUNYAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• 别名: 3-(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-4-piperidinyl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.646171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6562681
• LogD (pH = 7.4): 1.0142254
• Log P: 2.4396482
• 摩尔折射率: 108.0999 cm^3
• 极化性: 42.51022 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -4.54
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9