3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 455536
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H32N2O3S/c1-22(2,26)10-9-19-6-7-20(28-19)17-23-11-3-4-18(16-23)5-8-21(25)24-12-14-27-15-13-24/h6-7,18,26H,3-5,8,11-17H2,1-2H3
• InChIKey: PKJPRVVIATWBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 2-methyl-4-[5-({3-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-2-thienyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3990446
• LogD (pH = 7.4): 1.3274207
• Log P: 2.569753
• 摩尔折射率: 110.9506 cm^3
• 极化性: 43.624928 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.21
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7