1-[(3-methoxyphenyl)methyl]-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 608441
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Cn3nccc3)cccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C25H28N4O3/c1-32-23-9-4-6-19(14-23)16-28-17-22(10-11-24(28)30)25(31)26-15-20-7-2-3-8-21(20)18-29-13-5-12-27-29/h2-9,12-14,22H,10-11,15-18H2,1H3,(H,26,31)
• InChIKey: MAUQSFQNXPCTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.159842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3275058
• LogD (pH = 7.4): 2.3276274
• Log P: 2.327629
• 摩尔折射率: 133.7648 cm^3
• 极化性: 47.016518 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.02
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7