N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 316893
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc([nH]c2)CCCC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C21H32N4O3S/c1-3-4-7-21-22-14-18(24-21)16-25-12-5-6-17(15-25)13-23-29(26,27)20-10-8-19(28-2)9-11-20/h8-11,14,17,23H,3-7,12-13,15-16H2,1-2H3,(H,22,24)
• InChIKey: RCRULBFGAUDSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-4-methoxybenzenesulfonamide
• 别名: N-({1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1135906
• LogD (pH = 7.4): 2.408384
• Log P: 2.574458
• 摩尔折射率: 115.0609 cm^3
• 极化性: 45.506157 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.93
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6