4-{5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 459364
• 分子式: C24H38N2O3S
• 平均质量: 434.63512
• 单一同位素质量: 434.26031409
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(s1)C#CC(O)(C)C)CC1CCCO1
• InChI: InChI=1S/C24H38N2O3S/c1-24(2,27)11-8-22-6-7-23(30-22)19-26(18-21-5-4-15-29-21)17-20-9-12-25(13-10-20)14-16-28-3/h6-7,20-21,27H,4-5,9-10,12-19H2,1-3H3
• InChIKey: JPRGIWYONWKVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{5-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.041816
• LogD (pH = 7.4): 0.030456856
• Log P: 3.2226298
• 摩尔折射率: 122.3468 cm^3
• 极化性: 48.308384 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.57
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10