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

• ChemBase编号: 646227
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCC(CC1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C20H34N4O3/c1-4-26-14-11-24-19(15-16(2)21-24)20(25)23-7-5-18(6-8-23)17(3)22-9-12-27-13-10-22/h15,17-18H,4-14H2,1-3H3
• InChIKey: AYWBITUHZZTNCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8468503
• LogD (pH = 7.4): -0.07333552
• Log P: 0.7457835
• 摩尔折射率: 117.8567 cm^3
• 极化性: 40.75303 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.06
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7