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

• ChemBase编号: 782887
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(CC#C)CC=C)ccc2)CC1)N(C)C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)CC#C
• InChI: InChI=1S/C20H27N3O4S/c1-5-12-22(13-6-2)20(24)17-8-7-9-19(16-17)27-18-10-14-23(15-11-18)28(25,26)21(3)4/h1,6-9,16,18H,2,10-15H2,3-4H3
• InChIKey: DCXVHOSCKQPTRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8129355
• LogD (pH = 7.4): 0.81293684
• Log P: 0.81293684
• 摩尔折射率: 110.0273 cm^3
• 极化性: 42.56754 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -4.47
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7