diethyl({[1-(3-phenylpropyl)piperidin-3-yl]sulfamoyl})amine

• ChemBase编号: 460815
• 分子式: C18H31N3O2S
• 平均质量: 353.52264
• 单一同位素质量: 353.21369825
• SMILES: S(=O)(=O)(NC1CN(CCCc2ccccc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)NC1CCCN(C1)CCCc1ccccc1)CC
• InChI: InChI=1S/C18H31N3O2S/c1-3-21(4-2)24(22,23)19-18-13-9-15-20(16-18)14-8-12-17-10-6-5-7-11-17/h5-7,10-11,18-19H,3-4,8-9,12-16H2,1-2H3
• InChIKey: ZVNFJGSFGLFEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[1-(3-phenylpropyl)piperidin-3-yl]sulfamoyl})amine
• IUPAC传统名: diethyl({[1-(3-phenylpropyl)piperidin-3-yl]sulfamoyl})amine
• 别名: N,N-diethyl-N'-[1-(3-phenylpropyl)-3-piperidinyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.894967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12900089
• LogD (pH = 7.4): 1.634396
• Log P: 2.3352523
• 摩尔折射率: 100.2278 cm^3
• 极化性: 39.983593 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: 3.04
• LOG S: -3.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7