N-methyl-2-[1-(oxolan-3-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 529589
• 分子式: C13H24N2O2
• 平均质量: 240.34186
• 单一同位素质量: 240.18377802
• SMILES: N1(CC2COCC2)CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C13H24N2O2/c1-14-13(16)8-11-2-5-15(6-3-11)9-12-4-7-17-10-12/h11-12H,2-10H2,1H3,(H,14,16)
• InChIKey: IENDNIRZTDHEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(oxolan-3-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: N-methyl-2-[1-(oxolan-3-ylmethyl)piperidin-4-yl]acetamide
• 别名: N-methyl-2-[1-(tetrahydrofuran-3-ylmethyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.095625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5197415
• LogD (pH = 7.4): -2.3099458
• Log P: -0.11261005
• 摩尔折射率: 68.2577 cm^3
• 极化性: 26.645468 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4