4-{2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethyl}morpholine

• ChemBase编号: 727647
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(C(=O)N2CCN(CC2)CCN2CCOCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-4-23-16(2)17(15-19-23)18(24)22-9-7-20(8-10-22)5-6-21-11-13-25-14-12-21/h15H,3-14H2,1-2H3
• InChIKey: XDGVNDFJMUEVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]ethyl}morpholine
• 别名: 4-(2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4790691
• LogD (pH = 7.4): 0.12180431
• Log P: 0.42525363
• 摩尔折射率: 111.3992 cm^3
• 极化性: 37.896866 Å^3
• 极化表面积: 53.84 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: 0.0
• LOG S: -3.06
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6