1-{[5-(oxan-2-yl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 820437
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(oc(cc1)CN1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1)C1OCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc(o1)C1CCCCO1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C25H30N4O3/c30-25(27-20-5-3-4-19(16-20)22-9-12-26-28-22)18-10-13-29(14-11-18)17-21-7-8-24(32-21)23-6-1-2-15-31-23/h3-5,7-9,12,16,18,23H,1-2,6,10-11,13-15,17H2,(H,26,28)(H,27,30)
• InChIKey: MHBRFHLZHOMHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: N-[3-(1H-pyrazol-5-yl)phenyl]-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.9342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56514406
• LogD (pH = 7.4): 2.3323224
• Log P: 3.0596232
• 摩尔折射率: 125.6087 cm^3
• 极化性: 48.583244 Å^3
• 极化表面积: 83.39 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: 2
• Log P: 2.91
• LOG S: -5.86
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 6