N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 854300
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1[nH]c2c(c1CNC(=O)c1ccc(CN3CCCCC3)cc1)CCCCC2
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C22H30N4O/c27-22(23-15-21-19-7-3-1-4-8-20(19)24-25-21)18-11-9-17(10-12-18)16-26-13-5-2-6-14-26/h9-12H,1-8,13-16H2,(H,23,27)(H,24,25)
• InChIKey: ZOUALDJMBYXSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.649827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4363744
• LogD (pH = 7.4): 2.0534513
• Log P: 3.6103706
• 摩尔折射率: 110.6103 cm^3
• 极化性: 41.566734 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.14
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5