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

• ChemBase编号: 527020
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C25H32N4O/c1-2-9-23-20(6-1)7-5-10-24(23)25-21(18-26-27-25)19-29-12-4-3-8-22(29)11-13-28-14-16-30-17-15-28/h1-2,5-7,9-10,18,22H,3-4,8,11-17,19H2,(H,26,27)
• InChIKey: AGHCFJNVCHRBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.045138218
• LogD (pH = 7.4): 1.637243
• Log P: 4.011616
• 摩尔折射率: 123.2737 cm^3
• 极化性: 50.10333 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -2.62
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6