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

• ChemBase编号: 329467
• 分子式: C15H23ClN4O2
• 平均质量: 326.82172
• 单一同位素质量: 326.15095368
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H23ClN4O2/c1-11-14(16)13(18-17-11)10-19-4-2-12(3-5-19)15(21)20-6-8-22-9-7-20/h12H,2-10H2,1H3,(H,17,18)
• InChIKey: NFLLIKZJTSEBHO-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]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidine-4-carbonyl}morpholine
• 别名: 4-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}carbonyl)morpholine

理论计算性质

JChem

• Acid pKa: 13.743356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96253747
• LogD (pH = 7.4): 0.26913062
• Log P: 0.36926225
• 摩尔折射率: 86.6339 cm^3
• 极化性: 33.081474 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3