4-(2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 482824
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(C(=O)N2C(CCN3CCOCC3)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCCC1CCN1CCOCC1)C)C
• InChI: InChI=1S/C20H34N4O2/c1-16(2)14-17-15-19(22(3)21-17)20(25)24-8-5-4-6-18(24)7-9-23-10-12-26-13-11-23/h15-16,18H,4-14H2,1-3H3
• InChIKey: LVCMGODXURUION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-(2-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34589583
• LogD (pH = 7.4): 1.7759426
• Log P: 1.9528302
• 摩尔折射率: 115.8499 cm^3
• 极化性: 40.04526 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.49
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6