N-{1-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 742445
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NC1CCN(C(=O)CCc2nc3c([nH]2)ccc(c3C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12-4-5-15-18(13(12)2)20-16(19-15)6-7-17(23)22-10-8-14(9-11-22)21-26(3,24)25/h4-5,14,21H,6-11H2,1-3H3,(H,19,20)
• InChIKey: ATUZXINDMHRVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.489266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25783834
• LogD (pH = 7.4): 0.377867
• Log P: 0.39974698
• 摩尔折射率: 100.4271 cm^3
• 极化性: 40.538437 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.29
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4