N-methyl-2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 792229
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: s1c(ccc1CN1CCC(CC(=O)NC)CC1)C1OCCC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H26N2O2S/c1-18-17(20)11-13-6-8-19(9-7-13)12-14-4-5-16(22-14)15-3-2-10-21-15/h4-5,13,15H,2-3,6-12H2,1H3,(H,18,20)
• InChIKey: ALTVQGXFFPWCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-methyl-2-(1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.754072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76759166
• LogD (pH = 7.4): 1.002019
• Log P: 1.9797503
• 摩尔折射率: 89.7289 cm^3
• 极化性: 34.892155 Å^3
• 极化表面积: 41.57 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: 0.89
• LOG S: -2.31
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5