N-[1-(4-{4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide

• ChemBase编号: 419846
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N2CCC(C(c3ccccc3)O)CC2)cc1
• Canonical SMILES: OC(c1ccccc1)C1CCN(CC1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C28H32N4O4/c33-26(20-4-2-1-3-5-20)21-10-14-31(15-11-21)28(35)23-6-8-25(9-7-23)32-19-24(18-29-32)30-27(34)22-12-16-36-17-13-22/h1-9,18-19,21-22,26,33H,10-17H2,(H,30,34)
• InChIKey: BDINBXZVSUWKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide
• IUPAC传统名: N-[1-(4-{4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl}phenyl)pyrazol-4-yl]oxane-4-carboxamide
• 别名: N-{1-[4-({4-[hydroxy(phenyl)methyl]-1-piperidinyl}carbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5786643
• LogD (pH = 7.4): 2.5786524
• Log P: 2.5786734
• 摩尔折射率: 139.7303 cm^3
• 极化性: 52.979862 Å^3
• 极化表面积: 96.69 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -6.39
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6