4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperidin-4-yl)methyl]morpholine

• ChemBase编号: 635501
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(n[nH]c2c1CCC2)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CC1CCN(CC1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H28N4O/c1-2-15-16(3-1)18-19-17(15)13-20-6-4-14(5-7-20)12-21-8-10-22-11-9-21/h14H,1-13H2,(H,18,19)
• InChIKey: SKIVYQWIUHIXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperidin-4-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperidin-4-yl)methyl]morpholine
• 别名: 3-{[4-(4-morpholinylmethyl)-1-piperidinyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.4176035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1869557
• LogD (pH = 7.4): 0.13839862
• Log P: 1.3409841
• 摩尔折射率: 90.0222 cm^3
• 极化性: 34.31574 Å^3
• 极化表面积: 44.39 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: 1.28
• LOG S: -1.51
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4