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

• ChemBase编号: 593599
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c1(n(nc(c1)c1ccccc1)c1ccccc1)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cc(nn1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H33N5O/c1-30-17-14-23(15-18-30)31-16-8-11-22(20-31)28-27(33)26-19-25(21-9-4-2-5-10-21)29-32(26)24-12-6-3-7-13-24/h2-7,9-10,12-13,19,22-23H,8,11,14-18,20H2,1H3,(H,28,33)
• InChIKey: OFFBZDALZZJXMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0443753
• LogD (pH = 7.4): 1.6079172
• Log P: 3.5974727
• 摩尔折射率: 133.7179 cm^3
• 极化性: 53.119415 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: 4.53
• LOG S: -5.45
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5