N-cyclopropyl-4-{[3-(piperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 523681
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1CC(C1)N1CCCCC1)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CC(C1)N1CCCCC1)NC1CC1
• InChI: InChI=1S/C18H25N3O3S/c22-18(19-15-6-7-15)14-4-8-17(9-5-14)25(23,24)21-12-16(13-21)20-10-2-1-3-11-20/h4-5,8-9,15-16H,1-3,6-7,10-13H2,(H,19,22)
• InChIKey: YBPVKFGYESCDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{[3-(piperidin-1-yl)azetidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-cyclopropyl-4-[3-(piperidin-1-yl)azetidin-1-ylsulfonyl]benzamide
• 别名: N-cyclopropyl-4-{[3-(1-piperidinyl)-1-azetidinyl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.087903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13559821
• LogD (pH = 7.4): 1.251001
• Log P: 1.3237624
• 摩尔折射率: 97.0579 cm^3
• 极化性: 38.052803 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.46
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4