3-hydroxy-N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2-methylbenzamide

• ChemBase编号: 757840
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)NCCC2CN(Cc3nc[nH]c3)CCC2)c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)NCCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H26N4O2/c1-14-17(5-2-6-18(14)24)19(25)21-8-7-15-4-3-9-23(11-15)12-16-10-20-13-22-16/h2,5-6,10,13,15,24H,3-4,7-9,11-12H2,1H3,(H,20,22)(H,21,25)
• InChIKey: JXONNLKKBMGWIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2-methylbenzamide
• IUPAC传统名: 3-hydroxy-N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2-methylbenzamide
• 别名: 3-hydroxy-N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.303809
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.39911604
• LogD (pH = 7.4): 1.2062365
• Log P: 1.6587852
• 摩尔折射率: 98.9705 cm^3
• 极化性: 37.467747 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.18
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6