3-(morpholine-4-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 649221
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1CC(C(=O)N2CCOCC2)CCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)N1CCOCC1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H25N5O3/c26-19(23-11-13-28-14-12-23)16-3-1-9-24(15-16)20(27)22-17-4-6-18(7-5-17)25-10-2-8-21-25/h2,4-8,10,16H,1,3,9,11-15H2,(H,22,27)
• InChIKey: BSTQJVDKDWRCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(morpholine-4-carbonyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-(morpholin-4-ylcarbonyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.611869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.061451
• LogD (pH = 7.4): 1.0615077
• Log P: 1.0615084
• 摩尔折射率: 106.6708 cm^3
• 极化性: 40.45218 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3