N-cyclobutyl-3-{[(1-ethylpiperidin-2-yl)methyl]sulfamoyl}benzamide

• ChemBase编号: 474319
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(NCC1N(CC)CCCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCN1CCCCC1CNS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C19H29N3O3S/c1-2-22-12-4-3-10-17(22)14-20-26(24,25)18-11-5-7-15(13-18)19(23)21-16-8-6-9-16/h5,7,11,13,16-17,20H,2-4,6,8-10,12,14H2,1H3,(H,21,23)
• InChIKey: YGKXGEYLFAYHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[(1-ethylpiperidin-2-yl)methyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[(1-ethylpiperidin-2-yl)methyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[(1-ethylpiperidin-2-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.881327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.00557327
• LogD (pH = 7.4): 1.6716665
• Log P: 2.0729878
• 摩尔折射率: 103.4798 cm^3
• 极化性: 40.61066 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.08
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6