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

• ChemBase编号: 439746
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: S(=O)(=O)(NCC1CN(C/C(=C\CC(C)C)/c2ccccc2)CCC1)N(C)C
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCCC(C1)CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C21H35N3O2S/c1-18(2)12-13-21(20-10-6-5-7-11-20)17-24-14-8-9-19(16-24)15-22-27(25,26)23(3)4/h5-7,10-11,13,18-19,22H,8-9,12,14-17H2,1-4H3/b21-13+
• InChIKey: GMHYNSASIFOLIA-FYJGNVAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.468172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49963558
• LogD (pH = 7.4): 2.2687922
• Log P: 3.0186276
• 摩尔折射率: 114.6658 cm^3
• 极化性: 45.422585 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.26
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7