N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propyl}furan-2-carboxamide

• ChemBase编号: 554619
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(NC(C1=CCCN(C1)Cc1ncccc1)CC)c1occc1
• Canonical SMILES: CCC(C1=CCCN(C1)Cc1ccccn1)NC(=O)c1ccco1
• InChI: InChI=1S/C19H23N3O2/c1-2-17(21-19(23)18-9-6-12-24-18)15-7-5-11-22(13-15)14-16-8-3-4-10-20-16/h3-4,6-10,12,17H,2,5,11,13-14H2,1H3,(H,21,23)
• InChIKey: KWWOEOZURHNISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propyl}furan-2-carboxamide
• IUPAC传统名: N-{1-[1-(pyridin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]propyl}furan-2-carboxamide
• 别名: N-{1-[1-(pyridin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]propyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.141239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3350318
• LogD (pH = 7.4): 1.7706541
• Log P: 1.9508674
• 摩尔折射率: 94.1884 cm^3
• 极化性: 35.854244 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.93
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6