N-(butan-2-yl)-N-(3-phenylprop-2-yn-1-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 702696
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: C(=O)(N(CC#Cc1ccccc1)C(CC)C)CC1=CCNCC1
• Canonical SMILES: CCC(N(C(=O)CC1=CCNCC1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H26N2O/c1-3-17(2)22(15-7-10-18-8-5-4-6-9-18)20(23)16-19-11-13-21-14-12-19/h4-6,8-9,11,17,21H,3,12-16H2,1-2H3
• InChIKey: IPRLCFUNAPMIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-(3-phenylprop-2-yn-1-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)-N-(sec-butyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-(sec-butyl)-N-(3-phenylprop-2-yn-1-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23165193
• LogD (pH = 7.4): 0.7903527
• Log P: 2.9537935
• 摩尔折射率: 93.8979 cm^3
• 极化性: 36.797066 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.37
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7