1-benzyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 754179
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-25-12-9-21(10-13-25)26-11-5-8-20(17-26)24-22(28)19-14-23-27(16-19)15-18-6-3-2-4-7-18/h2-4,6-7,14,16,20-21H,5,8-13,15,17H2,1H3,(H,24,28)
• InChIKey: SUKXXCUMGQJADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]pyrazole-4-carboxamide
• 别名: 1-benzyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9440596
• LogD (pH = 7.4): -0.2895286
• Log P: 1.7109106
• 摩尔折射率: 124.2305 cm^3
• 极化性: 43.183346 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5