2-methyl-4-(5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}thiophen-2-yl)but-3-yn-2-ol

• ChemBase编号: 668457
• 分子式: C25H33N3OS
• 平均质量: 423.61402
• 单一同位素质量: 423.23443369
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CC(C#Cc1ccc(s1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1)(O)C
• InChI: InChI=1S/C25H33N3OS/c1-25(2,29)13-12-23-10-11-24(30-23)20-26-14-6-9-22(19-26)28-17-15-27(16-18-28)21-7-4-3-5-8-21/h3-5,7-8,10-11,22,29H,6,9,14-20H2,1-2H3
• InChIKey: QNIQHXAMKJLEOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4112458
• LogD (pH = 7.4): 3.1543179
• Log P: 4.586058
• 摩尔折射率: 124.5584 cm^3
• 极化性: 48.459564 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.43
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6