N-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 564314
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: s1c(ccc1CN1CCCCC1)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C17H27N3OS/c1-14(21)18-15-7-10-20(11-15)13-17-6-5-16(22-17)12-19-8-3-2-4-9-19/h5-6,15H,2-4,7-13H2,1H3,(H,18,21)
• InChIKey: PSPQTDRGBBDLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.388804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4353673
• LogD (pH = 7.4): -0.1814042
• Log P: 1.7217909
• 摩尔折射率: 91.9196 cm^3
• 极化性: 35.719578 Å^3
• 极化表面积: 35.58 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: 0.86
• LOG S: -2.28
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5