3-[5-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 631799
• 分子式: C21H32N2OS
• 平均质量: 360.55658
• 单一同位素质量: 360.22353465
• SMILES: N1(CC(C2CCN(CC2)CC(C)C)CC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(C1)C1CCN(CC1)CC(C)C
• InChI: InChI=1S/C21H32N2OS/c1-17(2)13-22-8-5-19(6-9-22)20-7-10-23(14-20)15-21-12-18(16-25-21)4-3-11-24/h12,16-17,19-20,24H,5-11,13-15H2,1-2H3
• InChIKey: PJOPAEIEIDTXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[3-(1-isobutyl-4-piperidinyl)-1-pyrrolidinyl]methyl}-3-thienyl)-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2255213
• LogD (pH = 7.4): -0.9158424
• Log P: 3.5237832
• 摩尔折射率: 105.3697 cm^3
• 极化性: 41.39192 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6