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

• ChemBase编号: 599965
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N(C1CC1)(C(=O)C)CC1=CCCN(C1)CCCOc1ccccc1
• Canonical SMILES: CC(=O)N(C1CC1)CC1=CCCN(C1)CCCOc1ccccc1
• InChI: InChI=1S/C20H28N2O2/c1-17(23)22(19-10-11-19)16-18-7-5-12-21(15-18)13-6-14-24-20-8-3-2-4-9-20/h2-4,7-9,19H,5-6,10-16H2,1H3
• InChIKey: CLSLFJFPRXKSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[1-(3-phenoxypropyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-N-{[1-(3-phenoxypropyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}acetamide
• 别名: N-cyclopropyl-N-{[1-(3-phenoxypropyl)-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): -0.82935095
• LogD (pH = 7.4): 0.9414854
• Log P: 1.9023262
• 摩尔折射率: 97.7762 cm^3
• 极化性: 37.829723 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8