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

• ChemBase编号: 522838
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: C1(=CCCN(C1)CCOCC)CN1CC(NC(=O)C)CCC1
• Canonical SMILES: CCOCCN1CCC=C(C1)CN1CCCC(C1)NC(=O)C
• InChI: InChI=1S/C17H31N3O2/c1-3-22-11-10-19-8-4-6-16(12-19)13-20-9-5-7-17(14-20)18-15(2)21/h6,17H,3-5,7-14H2,1-2H3,(H,18,21)
• InChIKey: LFYDOARVBQYEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.962821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9282088
• LogD (pH = 7.4): -1.2843851
• Log P: 0.30311784
• 摩尔折射率: 91.2731 cm^3
• 极化性: 35.294422 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7