2-[(3-methoxyphenyl)amino]-1-(1,2,3,6-tetrahydropyridin-1-yl)butan-1-one

• ChemBase编号: 583237
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(N1CC=CCC1)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)N1CCC=CC1)Nc1cccc(c1)OC
• InChI: InChI=1S/C16H22N2O2/c1-3-15(16(19)18-10-5-4-6-11-18)17-13-8-7-9-14(12-13)20-2/h4-5,7-9,12,15,17H,3,6,10-11H2,1-2H3
• InChIKey: ZIXCYZLHXAHEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-1-(1,2,3,6-tetrahydropyridin-1-yl)butan-1-one
• IUPAC传统名: 1-(3,6-dihydro-2H-pyridin-1-yl)-2-[(3-methoxyphenyl)amino]butan-1-one
• 别名: N-[1-(3,6-dihydropyridin-1(2H)-ylcarbonyl)propyl]-3-methoxyaniline

理论计算性质

JChem

• Acid pKa: 15.663076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1422079
• LogD (pH = 7.4): 2.142382
• Log P: 2.142384
• 摩尔折射率: 82.5377 cm^3
• 极化性: 30.79721 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5