3-(4-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 388583
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H31N5O/c1-16-5-7-17(8-6-16)20-14-21(25-24-20)22(28)23-18-4-3-11-27(15-18)19-9-12-26(2)13-10-19/h5-8,14,18-19H,3-4,9-13,15H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: MDHKSGAGANASLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methylphenyl)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.721259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3272984
• LogD (pH = 7.4): 0.32637087
• Log P: 1.6983697
• 摩尔折射率: 114.0848 cm^3
• 极化性: 44.561512 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.06
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4