1-(oxolan-3-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 849748
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(CC2COCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C20H26N4O2/c25-20(16-5-9-24(10-6-16)13-15-7-11-26-14-15)22-18-3-1-2-17(12-18)19-4-8-21-23-19/h1-4,8,12,15-16H,5-7,9-11,13-14H2,(H,21,23)(H,22,25)
• InChIKey: GFTDFOLBRAVWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: N-[3-(1H-pyrazol-5-yl)phenyl]-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.936794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8387417
• LogD (pH = 7.4): -0.7118986
• Log P: 1.5877674
• 摩尔折射率: 103.9421 cm^3
• 极化性: 40.29537 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5