3-{[2-(carbamoylmethyl)piperidin-1-yl]sulfonyl}-N-cyclobutylbenzamide

• ChemBase编号: 690017
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(N1C(CC(=O)N)CCCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: NC(=O)CC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H25N3O4S/c19-17(22)12-15-8-1-2-10-21(15)26(24,25)16-9-3-5-13(11-16)18(23)20-14-6-4-7-14/h3,5,9,11,14-15H,1-2,4,6-8,10,12H2,(H2,19,22)(H,20,23)
• InChIKey: HERDHDLOEIHEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(carbamoylmethyl)piperidin-1-yl]sulfonyl}-N-cyclobutylbenzamide
• IUPAC传统名: 3-[2-(carbamoylmethyl)piperidin-1-ylsulfonyl]-N-cyclobutylbenzamide
• 别名: 3-{[2-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonyl}-N-cyclobutylbenzamide

理论计算性质

JChem

• Acid pKa: 14.085759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8292647
• LogD (pH = 7.4): 0.8292648
• Log P: 0.82926494
• 摩尔折射率: 98.215 cm^3
• 极化性: 38.501835 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.73
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5