N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide

• ChemBase编号: 747269
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCCC1CN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-4-24-16(3)19(15(2)21-24)20-18(25)14-23-8-6-5-7-17(23)13-22-9-11-26-12-10-22/h17H,4-14H2,1-3H3,(H,20,25)
• InChIKey: UGCMWBPIBKBPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• 极化性: 39.854416 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
• Acid pKa: 11.426426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0157449
• LogD (pH = 7.4): 0.60398185
• Log P: 0.92833143
• 摩尔折射率: 116.649 cm^3

Provided by Chembridge

• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.38