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

• ChemBase编号: 659453
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: S(=O)(=O)(NCC1CN(Cc2n(ccn2)CC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C19H28N4O3S/c1-3-23-12-10-20-19(23)15-22-11-4-5-16(14-22)13-21-27(24,25)18-8-6-17(26-2)7-9-18/h6-10,12,16,21H,3-5,11,13-15H2,1-2H3
• InChIKey: MAMOYBXAFGPJQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34050503
• LogD (pH = 7.4): 1.3609372
• Log P: 1.4338986
• 摩尔折射率: 106.2858 cm^3
• 极化性: 41.8271 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.0
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5