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

• ChemBase编号: 605836
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3cc(c(cc3)OC)O)CCCC2)cc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H30N4O3/c1-17-14-18(2)29(27-17)21-10-8-20(9-11-21)26-25(31)22-6-4-5-13-28(22)16-19-7-12-24(32-3)23(30)15-19/h7-12,14-15,22,30H,4-6,13,16H2,1-3H3,(H,26,31)
• InChIKey: VSOFATLALCCFGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.852101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6396928
• LogD (pH = 7.4): 3.7677271
• Log P: 3.8447635
• 摩尔折射率: 127.3969 cm^3
• 极化性: 48.527973 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.04
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5