4-(1-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 508910
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-17(25-11-13-28-14-12-25)18-7-9-26(10-8-18)22(27)21-15-19(23-24-21)16-29-20-5-3-2-4-6-20/h2-6,15,17-18H,7-14,16H2,1H3,(H,23,24)
• InChIKey: QTXCGKTYZPBOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-[1-(1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 10.089114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45893985
• LogD (pH = 7.4): 1.3136121
• Log P: 2.0429058
• 摩尔折射率: 112.9609 cm^3
• 极化性: 43.112617 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.08
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6