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

• ChemBase编号: 517692
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC3COCC3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-13-17(2)26(24-16)21-5-3-20(4-6-21)23-22(27)19-7-10-25(11-8-19)14-18-9-12-28-15-18/h3-6,13,18-19H,7-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: RNTGHLNXACSPGP-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-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2991669
• LogD (pH = 7.4): -0.1945005
• Log P: 2.133107
• 摩尔折射率: 113.3439 cm^3
• 极化性: 43.14359 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.7
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5