N-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 607298
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2ccc(n3cncc3)cc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3S/c28-23(21-8-10-22(11-9-21)27-14-12-24-18-27)26-13-4-7-20(16-26)15-25-31(29,30)17-19-5-2-1-3-6-19/h1-3,5-6,8-12,14,18,20,25H,4,7,13,15-17H2
• InChIKey: XNCHJZUZKMOMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[4-(imidazol-1-yl)benzoyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[4-(1H-imidazol-1-yl)benzoyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.60982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4629445
• LogD (pH = 7.4): 1.9054997
• Log P: 1.9382857
• 摩尔折射率: 130.7604 cm^3
• 极化性: 47.309162 Å^3
• 极化表面积: 84.3 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.63
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6