1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 343667
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(CN2CC(C(=O)Nc3ccc(c4[nH]ncc4)cc3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1[nH]ncc1)O
• InChI: InChI=1S/C23H26N4O3/c1-30-22-6-2-5-21(28)19(22)15-27-13-3-4-17(14-27)23(29)25-18-9-7-16(8-10-18)20-11-12-24-26-20/h2,5-12,17,28H,3-4,13-15H2,1H3,(H,24,26)(H,25,29)
• InChIKey: OBFBIQCKTGQGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-hydroxy-6-methoxyphenyl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(2-hydroxy-6-methoxybenzyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.229137
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17866217
• LogD (pH = 7.4): 1.3975719
• Log P: 2.1111922
• 摩尔折射率: 118.2511 cm^3
• 极化性: 45.676952 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.54
• LOG S: -4.29
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5