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

• ChemBase编号: 363686
• 分子式: C23H30N2OS
• 平均质量: 382.5621
• 单一同位素质量: 382.20788459
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H30N2OS/c1-23(2,26)14-13-21-11-12-22(27-21)18-25-15-7-10-20(17-25)24(3)16-19-8-5-4-6-9-19/h4-6,8-9,11-12,20,26H,7,10,15-18H2,1-3H3
• InChIKey: BDQIUKDJOSRTRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0130067
• LogD (pH = 7.4): 2.5052683
• Log P: 4.5722914
• 摩尔折射率: 112.6224 cm^3
• 极化性: 44.370476 Å^3
• 极化表面积: 26.71 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: 3.9
• LOG S: -4.41
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7