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

• ChemBase编号: 397063
• 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)c1cc(CC2CCNCC2)ccc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C22H32N4O/c1-22(2,3)20-14-19(24-25-20)15-26(4)21(27)18-7-5-6-17(13-18)12-16-8-10-23-11-9-16/h5-7,13-14,16,23H,8-12,15H2,1-4H3,(H,24,25)
• InChIKey: WUJLOURBLUEBLW-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-3-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-3-(piperidin-4-ylmethyl)benzamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.413313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4683081
• LogD (pH = 7.4): 0.92577356
• Log P: 3.7004366
• 摩尔折射率: 111.4232 cm^3
• 极化性: 42.301132 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6