ethyl(methyl)[({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)sulfamoyl]amine

• ChemBase编号: 718647
• 分子式: C15H31N3O2S
• 平均质量: 317.49054
• 单一同位素质量: 317.21369825
• SMILES: S(=O)(=O)(NCC1CCN(C/C(=C/CC)/C)CC1)N(CC)C
• Canonical SMILES: CC/C=C(/CN1CCC(CC1)CNS(=O)(=O)N(CC)C)\C
• InChI: InChI=1S/C15H31N3O2S/c1-5-7-14(3)13-18-10-8-15(9-11-18)12-16-21(19,20)17(4)6-2/h7,15-16H,5-6,8-13H2,1-4H3/b14-7+
• InChIKey: BPMWHSMCHPRNAC-VGOFMYFVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl)[({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)sulfamoyl]amine
• IUPAC传统名: ethyl(methyl)[({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)sulfamoyl]amine
• 别名: N-ethyl-N-methyl-N'-({1-[(2E)-2-methylpent-2-en-1-yl]piperidin-4-yl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 11.350885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5648117
• LogD (pH = 7.4): 0.18218334
• Log P: 1.3297539
• 摩尔折射率: 90.2686 cm^3
• 极化性: 35.748055 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6