N-{[1-(cyclopentylmethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 525203
• 分子式: C14H26N2O
• 平均质量: 238.36904
• 单一同位素质量: 238.20451346
• SMILES: N1(CC(CNC(=O)C)CCC1)CC1CCCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)CC1CCCC1
• InChI: InChI=1S/C14H26N2O/c1-12(17)15-9-14-7-4-8-16(11-14)10-13-5-2-3-6-13/h13-14H,2-11H2,1H3,(H,15,17)
• InChIKey: MSVZISYQNKKYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclopentylmethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(cyclopentylmethyl)piperidin-3-yl]methyl}acetamide
• 别名: N-{[1-(cyclopentylmethyl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.382803
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0743854
• LogD (pH = 7.4): -1.2261605
• Log P: 1.392066
• 摩尔折射率: 70.6769 cm^3
• 极化性: 27.793371 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.48
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4