N,1,2-trimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-imidazole-4-sulfonamide

• ChemBase编号: 514865
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(S(=O)(=O)N(C2CN(CCc3ccccc3)CCC2)C)nc(n(c1)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C19H28N4O2S/c1-16-20-19(15-21(16)2)26(24,25)22(3)18-10-7-12-23(14-18)13-11-17-8-5-4-6-9-17/h4-6,8-9,15,18H,7,10-14H2,1-3H3
• InChIKey: YBDORPNHLIVNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,2-trimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-imidazole-4-sulfonamide
• IUPAC传统名: N,1,2-trimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]imidazole-4-sulfonamide
• 别名: N,1,2-trimethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.064218834
• LogD (pH = 7.4): 1.7977787
• Log P: 2.3467004
• 摩尔折射率: 105.2129 cm^3
• 极化性: 41.0043 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.55
• LOG S: -2.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5