N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 496616
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N[C@H]2[C@H](CN(CC2)C)Cc2ccccc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-27-13-12-21(19(16-27)14-17-8-4-2-5-9-17)25-23(28)20-15-24-26-22(20)18-10-6-3-7-11-18/h2-11,15,19,21H,12-14,16H2,1H3,(H,24,26)(H,25,28)/t19-,21+/m0/s1
• InChIKey: VDLDGYOTRLZAHR-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(3S*,4R*)-3-benzyl-1-methyl-4-piperidinyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.931655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42314342
• LogD (pH = 7.4): 2.1191578
• Log P: 3.248317
• 摩尔折射率: 113.0482 cm^3
• 极化性: 44.255062 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.65
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5