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

• ChemBase编号: 646634
• 分子式: C17H27ClN4O2
• 平均质量: 354.87488
• 单一同位素质量: 354.1822538
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)C(=O)N1CCOCC1)Cl)C
• InChI: InChI=1S/C17H27ClN4O2/c1-3-15-14(16(18)20(2)19-15)12-21-6-4-13(5-7-21)17(23)22-8-10-24-11-9-22/h13H,3-12H2,1-2H3
• InChIKey: ZXIUWYKBDZSKTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0571438
• LogD (pH = 7.4): 0.6020122
• Log P: 0.9884837
• 摩尔折射率: 106.6004 cm^3
• 极化性: 36.669746 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 1.54
• LOG S: -3.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4