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

• ChemBase编号: 552511
• 分子式: C24H39N3O2S
• 平均质量: 433.65036
• 单一同位素质量: 433.2762985
• SMILES: N1(C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C24H39N3O2S/c1-19(2)26-12-8-20(9-13-26)27-15-14-25(17-21(27)10-16-28)18-23-6-5-22(30-23)7-11-24(3,4)29/h5-6,19-21,28-29H,8-10,12-18H2,1-4H3
• InChIKey: LAZBPLWNPOFVQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1721318
• LogD (pH = 7.4): -0.17981508
• Log P: 2.4405427
• 摩尔折射率: 124.276 cm^3
• 极化性: 49.06964 Å^3
• 极化表面积: 50.18 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: 2.06
• LOG S: -2.49
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 7