N-methyl-N-[2-(pyridin-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 594016
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(C(=O)N(CCc2ncccc2)C)cc2c(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)CCCC2)CCc1ccccn1
• InChI: InChI=1S/C18H21N3O/c1-21(11-9-16-7-4-5-10-19-16)18(22)15-12-14-6-2-3-8-17(14)20-13-15/h4-5,7,10,12-13H,2-3,6,8-9,11H2,1H3
• InChIKey: LDHRZMFXEIIYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-methyl-N-(2-pyridin-2-ylethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1181288
• LogD (pH = 7.4): 2.2038672
• Log P: 2.2050214
• 摩尔折射率: 86.4642 cm^3
• 极化性: 32.963833 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.46
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4