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

• ChemBase编号: 436651
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H30N2O2S/c1-23(2,26)12-11-21-9-10-22(28-21)15-24-19-7-5-13-25(17-19)16-18-6-4-8-20(14-18)27-3/h4,6,8-10,14,19,24,26H,5,7,13,15-17H2,1-3H3
• InChIKey: UNFINOWIPMWERF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59055644
• LogD (pH = 7.4): 2.4228396
• Log P: 4.0315723
• 摩尔折射率: 113.7909 cm^3
• 极化性: 45.030956 Å^3
• 极化表面积: 44.73 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: 3.29
• LOG S: -4.47
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7