4-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 511946
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(N2CCOCC2)C1
• Canonical SMILES: COc1ccc(c(c1)CN1CC(C1)N1CCOCC1)n1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-23-17-3-4-18(22-6-2-5-19-22)15(11-17)12-20-13-16(14-20)21-7-9-24-10-8-21/h2-6,11,16H,7-10,12-14H2,1H3
• InChIKey: MOFLMZLBBFRQJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39689556
• LogD (pH = 7.4): 1.2126573
• Log P: 1.531176
• 摩尔折射率: 94.2204 cm^3
• 极化性: 36.938156 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -0.59
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5