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

• ChemBase编号: 512287
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H30N2O3S/c1-23(2,26)12-11-19-8-9-20(29-19)16-25-13-5-6-18(15-25)24-17-7-10-21(27-3)22(14-17)28-4/h7-10,14,18,24,26H,5-6,13,15-16H2,1-4H3
• InChIKey: YOEKEMQHKDWLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98305964
• LogD (pH = 7.4): 2.746681
• Log P: 3.7883303
• 摩尔折射率: 117.1999 cm^3
• 极化性: 45.32302 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.32
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6