N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-[4-(piperidine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 427312
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C(=O)(N1C(CC(=O)N(Cc2cn(nc2)CC)C)COCC1)N1CCCCC1
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)CC1COCCN1C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H31N5O3/c1-3-23-14-16(12-20-23)13-21(2)18(25)11-17-15-27-10-9-24(17)19(26)22-7-5-4-6-8-22/h12,14,17H,3-11,13,15H2,1-2H3
• InChIKey: OUSBMTVTIBYUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-[4-(piperidine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-2-[4-(piperidine-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-[4-(1-piperidinylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08697433
• LogD (pH = 7.4): 0.087048896
• Log P: 0.08704984
• 摩尔折射率: 114.2803 cm^3
• 极化性: 39.35223 Å^3
• 极化表面积: 70.91 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: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.38
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5