N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]ethane-1-sulfonamide

• ChemBase编号: 737249
• 分子式: C15H28N4O2S
• 平均质量: 328.47342
• 单一同位素质量: 328.19329716
• SMILES: S(=O)(=O)(NCC1CN(Cc2n(ccn2)C(C)C)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)NCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C15H28N4O2S/c1-4-22(20,21)17-10-14-6-5-8-18(11-14)12-15-16-7-9-19(15)13(2)3/h7,9,13-14,17H,4-6,8,10-12H2,1-3H3
• InChIKey: ISEHJVJIPMEEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]ethane-1-sulfonamide
• IUPAC传统名: N-({1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}methyl)ethanesulfonamide
• 别名: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.376104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7717446
• LogD (pH = 7.4): 0.3163
• Log P: 0.4026159
• 摩尔折射率: 88.9648 cm^3
• 极化性: 35.279053 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.08
• LOG S: -1.51
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6