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

• ChemBase编号: 852973
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(NCC1CN(Cc2n(ccn2)CC)CCC1)Cc1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H28N4O2S/c1-2-23-12-10-20-19(23)15-22-11-6-9-18(14-22)13-21-26(24,25)16-17-7-4-3-5-8-17/h3-5,7-8,10,12,18,21H,2,6,9,11,13-16H2,1H3
• InChIKey: WYRIBRNZSNDWDI-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)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.6137495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2368755
• LogD (pH = 7.4): 1.2767814
• Log P: 1.353706
• 摩尔折射率: 104.41 cm^3
• 极化性: 41.174095 Å^3
• 极化表面积: 67.23 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.52
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6