1-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 621440
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C17H22N2O2S/c20-10-2-3-14-11-16(22-13-14)12-18-8-5-15(6-9-18)19-7-1-4-17(19)21/h11,13,15,20H,1,4-10,12H2
• InChIKey: CSIYNPOPGZGTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-(1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}piperidin-4-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6205747
• LogD (pH = 7.4): 0.1535581
• Log P: 1.0147216
• 摩尔折射率: 86.556 cm^3
• 极化性: 33.716934 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5