4-[1-({3-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]morpholine

• ChemBase编号: 750779
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(c(nn(c1)CCN1CCCCC1)C)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cc1nn(cc1CN1CC(C1)N1CCOCC1)CCN1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-17-18(13-22-15-19(16-22)23-9-11-25-12-10-23)14-24(20-17)8-7-21-5-3-2-4-6-21/h14,19H,2-13,15-16H2,1H3
• InChIKey: UGAWUMOEYZTDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({3-methyl-1-[2-(piperidin-1-yl)ethyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-({3-methyl-1-[2-(piperidin-1-yl)ethyl]pyrazol-4-yl}methyl)azetidin-3-yl]morpholine
• 别名: 4-(1-{[3-methyl-1-(2-piperidin-1-ylethyl)-1H-pyrazol-4-yl]methyl}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): -3.568147
• LogD (pH = 7.4): -0.47128788
• Log P: 1.0312697
• 摩尔折射率: 113.0515 cm^3
• 极化性: 39.522373 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.15
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6