N-cyclopropyl-N-{[1-(pent-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide

• ChemBase编号: 839968
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: N(C1CC1)(C(=O)C)CC1=CCCN(C1)CC#CCC
• Canonical SMILES: CCC#CCN1CCC=C(C1)CN(C1CC1)C(=O)C
• InChI: InChI=1S/C16H24N2O/c1-3-4-5-10-17-11-6-7-15(12-17)13-18(14(2)19)16-8-9-16/h7,16H,3,6,8-13H2,1-2H3
• InChIKey: QGVIMKBYWJNNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.31531227
• LogD (pH = 7.4): 1.3348455
• Log P: 1.7073988
• 摩尔折射率: 80.0406 cm^3
• 极化性: 30.141113 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6