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

• ChemBase编号: 764551
• 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)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCCCC1CN1CCOCC1)C
• InChI: InChI=1S/C18H30N4O2/c1-4-22-15(3)17(14(2)19-22)18(23)21-8-6-5-7-16(21)13-20-9-11-24-12-10-20/h16H,4-13H2,1-3H3
• InChIKey: YNMJUTVFNGPPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)piperidin-2-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)piperidin-2-yl]methyl}morpholine
• 别名: 4-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): -0.028542329
• LogD (pH = 7.4): 1.0341359
• Log P: 1.097115
• 摩尔折射率: 107.2288 cm^3
• 极化性: 36.289337 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: 0.61
• LOG S: -2.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4