4-(5-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 367127
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H30N2O3S/c1-17-4-5-19(27-17)15-24-12-11-23(14-18(24)9-13-25)16-21-7-6-20(28-21)8-10-22(2,3)26/h4-7,18,25-26H,9,11-16H2,1-3H3
• InChIKey: OABCXAVSLGYJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-[5-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)-2-thienyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.647096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43120417
• LogD (pH = 7.4): 2.1402369
• Log P: 2.6246347
• 摩尔折射率: 111.8107 cm^3
• 极化性: 43.606823 Å^3
• 极化表面积: 60.08 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: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.12
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 8