1-methanesulfonyl-N-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 637914
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: S(=O)(=O)(N1CCC(NCc2cc(c(cc2)OCC=C)CC=C)CC1)C
• Canonical SMILES: C=CCc1cc(CNC2CCN(CC2)S(=O)(=O)C)ccc1OCC=C
• InChI: InChI=1S/C19H28N2O3S/c1-4-6-17-14-16(7-8-19(17)24-13-5-2)15-20-18-9-11-21(12-10-18)25(3,22)23/h4-5,7-8,14,18,20H,1-2,6,9-13,15H2,3H3
• InChIKey: VWLPMUWGPHDCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-N-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-methanesulfonyl-N-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-amine
• 别名: N-[3-allyl-4-(allyloxy)benzyl]-1-(methylsulfonyl)piperidin-4-amine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2414151
• LogD (pH = 7.4): -0.27842638
• Log P: 1.9524832
• 摩尔折射率: 102.5425 cm^3
• 极化性: 40.5605 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.53
• LOG S: -3.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4