dimethyl[({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine

• ChemBase编号: 767669
• 分子式: C14H25N3O3S
• 平均质量: 315.4316
• 单一同位素质量: 315.16166268
• SMILES: S(=O)(=O)(NCC1CN(Cc2oc(cc2)C)CCC1)N(C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H25N3O3S/c1-12-6-7-14(20-12)11-17-8-4-5-13(10-17)9-15-21(18,19)16(2)3/h6-7,13,15H,4-5,8-11H2,1-3H3
• InChIKey: OGBCZBYOIICOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine
• IUPAC传统名: dimethyl[({1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}methyl)sulfamoyl]amine
• 别名: N,N-dimethyl-N'-({1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 11.4679575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1065125
• LogD (pH = 7.4): -0.3706539
• Log P: 0.19296896
• 摩尔折射率: 83.8552 cm^3
• 极化性: 33.188446 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.97
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4