N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 458037
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1c(cc([nH]1)CN(C(=O)c1ccc(CN2CCCCC2)cc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CN1CCCCC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C22H32N4O/c1-22(2,3)20-14-19(23-24-20)16-25(4)21(27)18-10-8-17(9-11-18)15-26-12-6-5-7-13-26/h8-11,14H,5-7,12-13,15-16H2,1-4H3,(H,23,24)
• InChIKey: ASCUODCWYQEHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.413277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77008134
• LogD (pH = 7.4): 2.3891952
• Log P: 3.942566
• 摩尔折射率: 112.0859 cm^3
• 极化性: 42.37555 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6