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

• ChemBase编号: 411971
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24-12-9-19(10-13-24)25-11-5-6-18(16-25)23-21(27)17-14-22-26(15-17)20-7-3-2-4-8-20/h2-4,7-8,14-15,18-19H,5-6,9-13,16H2,1H3,(H,23,27)
• InChIKey: DMMDMBCOAQYTMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.999628
• LogD (pH = 7.4): -0.34775373
• Log P: 1.6443958
• 摩尔折射率: 109.0762 cm^3
• 极化性: 42.1031 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.51
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4