3-(4-hydroxyphenyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 397082
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)c1[nH]nc(c1)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-27-13-11-23(12-14-27,18-5-3-2-4-6-18)16-24-22(29)21-15-20(25-26-21)17-7-9-19(28)10-8-17/h2-10,15,28H,11-14,16H2,1H3,(H,24,29)(H,25,26)
• InChIKey: NWNOGRKLQBPKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.281486
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.13117714
• LogD (pH = 7.4): 1.5099101
• Log P: 2.5062609
• 摩尔折射率: 115.1053 cm^3
• 极化性: 44.82522 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -2.93
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5