2,2-dimethyl-N-(1-{1-[2-(morpholin-4-yl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 376236
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(ncc1)C1CCN(CC1)CCN1CCOCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H33N5O2/c1-19(2,3)18(25)21-17-4-7-20-24(17)16-5-8-22(9-6-16)10-11-23-12-14-26-15-13-23/h4,7,16H,5-6,8-15H2,1-3H3,(H,21,25)
• InChIKey: PNIQVFIDTSFHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[2-(morpholin-4-yl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[2-(morpholin-4-yl)ethyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-{1-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.378468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8420104
• LogD (pH = 7.4): -0.2163228
• Log P: 1.3545939
• 摩尔折射率: 115.3248 cm^3
• 极化性: 40.011948 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.29
• LOG S: -2.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6