N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl}ethane-1-sulfonamide

• ChemBase编号: 433475
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: n1(c(nc2c1c(C(=O)N1CCC(CC1)COC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C24H30N4O4S/c1-4-33(30,31)26-19-14-20(24(29)28-12-10-17(11-13-28)16-32-3)22-21(15-19)25-23(27(22)2)18-8-6-5-7-9-18/h5-9,14-15,17,26H,4,10-13,16H2,1-3H3
• InChIKey: SXHCRKSIWUOBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl}ethane-1-sulfonamide
• IUPAC传统名: N-{7-[4-(methoxymethyl)piperidine-1-carbonyl]-1-methyl-2-phenyl-1,3-benzodiazol-5-yl}ethanesulfonamide
• 别名: N-(7-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-1-methyl-2-phenyl-1H-benzimidazol-5-yl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.462536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.023629
• LogD (pH = 7.4): 2.0764482
• Log P: 2.109866
• 摩尔折射率: 138.6877 cm^3
• 极化性: 51.34338 Å^3
• 极化表面积: 93.53 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: 2.54
• LOG S: -5.09
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4