2-[(1-methanesulfonylpiperidin-4-yl)amino]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 682861
• 分子式: C14H25N3O3S
• 平均质量: 315.4316
• 单一同位素质量: 315.16166268
• SMILES: S(=O)(=O)(N1CCC(NCC(=O)N(CC=C)CC=C)CC1)C
• Canonical SMILES: C=CCN(C(=O)CNC1CCN(CC1)S(=O)(=O)C)CC=C
• InChI: InChI=1S/C14H25N3O3S/c1-4-8-16(9-5-2)14(18)12-15-13-6-10-17(11-7-13)21(3,19)20/h4-5,13,15H,1-2,6-12H2,3H3
• InChIKey: MVGHFPCGGUEWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methanesulfonylpiperidin-4-yl)amino]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[(1-methanesulfonylpiperidin-4-yl)amino]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8967466
• LogD (pH = 7.4): -2.4183216
• Log P: -0.86324674
• 摩尔折射率: 84.0423 cm^3
• 极化性: 33.36942 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.03
• LOG S: -2.79
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7