4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 710258
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CC#C)CC=C)cc1)C1CC1
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CC#C
• InChI: InChI=1S/C22H26N2O3/c1-3-13-23(14-4-2)21(25)18-7-9-19(10-8-18)27-20-11-15-24(16-12-20)22(26)17-5-6-17/h1,4,7-10,17,20H,2,5-6,11-16H2
• InChIKey: JDFZVEFNJTZHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-allyl-4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1063962
• LogD (pH = 7.4): 2.1063964
• Log P: 2.1063964
• 摩尔折射率: 105.2574 cm^3
• 极化性: 39.87178 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -4.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8