4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 602171
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)N(CC#C)CC=C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CC#C)CC=C
• InChI: InChI=1S/C22H28N2O4/c1-4-13-24(14-5-2)22(26)18-6-8-19(9-7-18)28-20-10-15-23(16-11-20)21(25)12-17-27-3/h1,5-9,20H,2,10-17H2,3H3
• InChIKey: IETMPDFHNLWISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-allyl-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-2-propyn-1-ylbenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.33
• 极化表面积: 59.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3894913
• LogD (pH = 7.4): 1.3894916
• Log P: 1.3894916
• 摩尔折射率: 109.011 cm^3
• 极化性: 41.30001 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9