3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 543310
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)OC)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C)CC#C
• InChI: InChI=1S/C20H26N2O3/c1-5-11-22(12-6-2)20(23)16-7-8-18(19(15-16)24-4)25-17-9-13-21(3)14-10-17/h1,6-8,15,17H,2,9-14H2,3-4H3
• InChIKey: UWCKXZKMIAJUBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88722473
• LogD (pH = 7.4): 0.87246925
• Log P: 1.9420347
• 摩尔折射率: 100.0502 cm^3
• 极化性: 37.910538 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.81
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7