N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(dimethylamino)acetamide

• ChemBase编号: 371967
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: N1(CC(NC(=O)CN(C)C)CCC1)CC1CCCCC1
• Canonical SMILES: CN(CC(=O)NC1CCCN(C1)CC1CCCCC1)C
• InChI: InChI=1S/C16H31N3O/c1-18(2)13-16(20)17-15-9-6-10-19(12-15)11-14-7-4-3-5-8-14/h14-15H,3-13H2,1-2H3,(H,17,20)
• InChIKey: VNVWPMBOBHHERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
• 别名: N~1~-[1-(cyclohexylmethyl)-3-piperidinyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.940077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3548195
• LogD (pH = 7.4): -0.4273358
• Log P: 1.6833786
• 摩尔折射率: 83.7669 cm^3
• 极化性: 33.00592 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: 3.05
• LOG S: -1.21
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4