1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 528163
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3cnc(nc3)CCOC)CCC2)ccc1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H28N6O2/c1-31-12-8-22-24-14-18(15-25-22)16-28-10-3-5-19(17-28)23(30)27-20-6-2-7-21(13-20)29-11-4-9-26-29/h2,4,6-7,9,11,13-15,19H,3,5,8,10,12,16-17H2,1H3,(H,27,30)
• InChIKey: DCBILYAYHQAZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28100517
• LogD (pH = 7.4): 1.484804
• Log P: 2.1363146
• 摩尔折射率: 121.9091 cm^3
• 极化性: 46.230797 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.48
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7