4-({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 486829
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H26N4O2/c25-20(17-6-4-16(5-7-17)19-8-9-21-22-19)24-10-2-1-3-18(24)15-23-11-13-26-14-12-23/h4-9,18H,1-3,10-15H2,(H,21,22)
• InChIKey: AWGNYWUKWSADAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[4-(1H-pyrazol-3-yl)benzoyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.759101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1281272
• LogD (pH = 7.4): 2.2456229
• Log P: 2.3187752
• 摩尔折射率: 102.2872 cm^3
• 极化性: 40.094803 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.68
• LOG S: -2.37
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4