2-(pyridin-3-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 771382
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(c2c(CCC1)cccc2)CCCNC(=O)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c23-19(14-16-6-3-10-20-15-16)21-11-5-13-22-12-4-8-17-7-1-2-9-18(17)22/h1-3,6-7,9-10,15H,4-5,8,11-14H2,(H,21,23)
• InChIKey: ZSGPKNDWRBSHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(pyridin-3-yl)acetamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.741593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8918853
• LogD (pH = 7.4): 2.2578914
• Log P: 2.2642367
• 摩尔折射率: 93.2212 cm^3
• 极化性: 35.301468 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.86
• LOG S: -1.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6