N-[1-(3-methylpyridin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 473888
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(C(=O)NC(c2ncccc2C)C)c2NCCCc2ccc1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NC(c1ncccc1C)C
• InChI: InChI=1S/C18H21N3O/c1-12-6-4-10-19-16(12)13(2)21-18(22)15-9-3-7-14-8-5-11-20-17(14)15/h3-4,6-7,9-10,13,20H,5,8,11H2,1-2H3,(H,21,22)
• InChIKey: WJPCJADDIQNJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-[1-(3-methylpyridin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.366395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.275843
• LogD (pH = 7.4): 3.324597
• Log P: 3.3252556
• 摩尔折射率: 89.6061 cm^3
• 极化性: 33.159534 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.0
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3