3-(5-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 683602
• 分子式: C24H32N2OS
• 平均质量: 396.58868
• 单一同位素质量: 396.22353465
• SMILES: s1c(C#CCO)ccc1CNC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: OCC#Cc1ccc(s1)CNC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C24H32N2OS/c1-19(2)15-20-7-9-21(10-8-20)17-26-13-3-5-22(18-26)25-16-24-12-11-23(28-24)6-4-14-27/h7-12,19,22,25,27H,3,5,13-18H2,1-2H3
• InChIKey: BWMKKKLUSDHHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-[5-({[1-(4-isobutylbenzyl)-3-piperidinyl]amino}methyl)-2-thienyl]-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.00959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.507778
• LogD (pH = 7.4): 3.5392537
• Log P: 5.1816697
• 摩尔折射率: 117.0625 cm^3
• 极化性: 46.135128 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.61
• LOG S: -4.66
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8