4-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)morpholine

• ChemBase编号: 839852
• 分子式: C15H25ClN4O
• 平均质量: 312.8382
• 单一同位素质量: 312.17168912
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C15H25ClN4O/c1-12-15(16)14(18-17-12)11-20-4-2-3-13(10-20)9-19-5-7-21-8-6-19/h13H,2-11H2,1H3,(H,17,18)
• InChIKey: LYXDKLQEHMEPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methyl)morpholine
• 别名: 4-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 13.743354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8045722
• LogD (pH = 7.4): 0.34483975
• Log P: 1.1847057
• 摩尔折射率: 86.8067 cm^3
• 极化性: 33.35322 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: 1.43
• LOG S: -1.7
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4