N-[1-(4-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide

• ChemBase编号: 398147
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)N2CCC(C(c3sccc3)O)CC2)cc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C26H30N4O4S/c31-24(23-2-1-15-35-23)18-7-11-29(12-8-18)26(33)20-3-5-22(6-4-20)30-17-21(16-27-30)28-25(32)19-9-13-34-14-10-19/h1-6,15-19,24,31H,7-14H2,(H,28,32)
• InChIKey: BMPFOTGSEZZXIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4915457
• LogD (pH = 7.4): 2.4915335
• Log P: 2.4915547
• 摩尔折射率: 136.6202 cm^3
• 极化性: 51.659378 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: 1.11
• LOG S: -6.46
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6