N-cyclopropyl-N-({1-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 717106
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: C(=O)(C(N1CC(=CCC1)CN(C1CC1)C(=O)C)C)N1CCCCC1
• Canonical SMILES: CC(=O)N(C1CC1)CC1=CCCN(C1)C(C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H31N3O2/c1-15(19(24)20-10-4-3-5-11-20)21-12-6-7-17(13-21)14-22(16(2)23)18-8-9-18/h7,15,18H,3-6,8-14H2,1-2H3
• InChIKey: KFUAILWTRLJXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({1-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-cyclopropyl-N-({1-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-cyclopropyl-N-{[1-(1-methyl-2-oxo-2-piperidin-1-ylethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0832292
• LogD (pH = 7.4): 0.47237965
• Log P: 0.73584014
• 摩尔折射率: 96.6947 cm^3
• 极化性: 37.2394 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.68
• LOG S: -3.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5