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

• ChemBase编号: 318710
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(CC#C)CC=C)ccc2)CC1)C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)CC#C
• InChI: InChI=1S/C19H24N2O4S/c1-4-11-20(12-5-2)19(22)16-7-6-8-18(15-16)25-17-9-13-21(14-10-17)26(3,23)24/h1,5-8,15,17H,2,9-14H2,3H3
• InChIKey: PRIBJMALGYBTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-allyl-3-{[1-(methylsulfonyl)-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): 0.8216391
• LogD (pH = 7.4): 0.8216391
• Log P: 0.8216391
• 摩尔折射率: 101.4592 cm^3
• 极化性: 39.20234 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.2
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7