2-(1-ethylpiperidin-3-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase编号: 762244
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)C1CN(CCC1)CC)N1CCCC1
• Canonical SMILES: CCN1CCCC(C1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H28N4O2S/c1-3-22-10-6-7-15(14-22)19-20-17-13-16(8-9-18(17)21(19)2)26(24,25)23-11-4-5-12-23/h8-9,13,15H,3-7,10-12,14H2,1-2H3
• InChIKey: KCRQTJTYVBOVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-3-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-ethylpiperidin-3-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• 别名: 2-(1-ethylpiperidin-3-yl)-1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1531821
• LogD (pH = 7.4): 0.43735054
• Log P: 2.0647664
• 摩尔折射率: 104.1191 cm^3
• 极化性: 41.926487 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3