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

• ChemBase编号: 596634
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1CCC(C(=O)N2CCOCC2)CC1)Nc1ccc(c2c[nH]nc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)Nc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C20H25N5O3/c26-19(24-9-11-28-12-10-24)16-5-7-25(8-6-16)20(27)23-18-3-1-15(2-4-18)17-13-21-22-14-17/h1-4,13-14,16H,5-12H2,(H,21,22)(H,23,27)
• InChIKey: MPGYXIQEVADIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.212881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77110815
• LogD (pH = 7.4): 0.77119017
• Log P: 0.77119184
• 摩尔折射率: 107.2867 cm^3
• 极化性: 41.119595 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.22
• LOG S: -3.04
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3