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

• ChemBase编号: 607483
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2C(CN3CCOCC3)CCCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-14(2)16-12-17(20(3)19-16)18(23)22-7-5-4-6-15(22)13-21-8-10-24-11-9-21/h12,14-15H,4-11,13H2,1-3H3
• InChIKey: YIPBZQGTBYOFAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5810422
• LogD (pH = 7.4): 1.6416191
• Log P: 1.7042689
• 摩尔折射率: 106.4094 cm^3
• 极化性: 36.367405 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.84
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4