4-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase编号: 321205
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(CC1)C(=O)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-17-3-4-20(25-8-2-7-22-25)19(15-17)16-23-9-5-18(6-10-23)21(26)24-11-13-27-14-12-24/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3
• InChIKey: WDFAFFDBCLEOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC传统名: 4-(1-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperidine-4-carbonyl)morpholine
• 别名: 4-({1-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1631101
• LogD (pH = 7.4): 0.45542493
• Log P: 2.008902
• 摩尔折射率: 107.0756 cm^3
• 极化性: 41.391903 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4