N-(1-{1-[(4-methoxyphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

• ChemBase编号: 413685
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=CCCN(C1)Cc1ccc(cc1)OC)C(NC(=O)C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC=C(C1)C(NC(=O)C)C
• InChI: InChI=1S/C17H24N2O2/c1-13(18-14(2)20)16-5-4-10-19(12-16)11-15-6-8-17(21-3)9-7-15/h5-9,13H,4,10-12H2,1-3H3,(H,18,20)
• InChIKey: HJHCZMYVXZLSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxyphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(1-{1-[(4-methoxyphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)acetamide
• 别名: N-{1-[1-(4-methoxybenzyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}acetamide

理论计算性质

JChem

• 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
• Acid pKa: 15.593576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1431803
• LogD (pH = 7.4): 0.6309532
• Log P: 1.4924532
• 摩尔折射率: 85.7453 cm^3
• 极化性: 33.026012 Å^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.04