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

• ChemBase编号: 859642
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCC(C(N2CCOCC2)C)CC1)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H32N6O/c1-16-12-20(18(3)26(16)25-14-21-22-15-25)13-23-6-4-19(5-7-23)17(2)24-8-10-27-11-9-24/h12,14-15,17,19H,4-11,13H2,1-3H3
• InChIKey: ZGMVCRRDJUJQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-[1-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.6108985
• LogD (pH = 7.4): -2.275946
• Log P: 0.07604725
• 摩尔折射率: 113.8717 cm^3
• 极化性: 41.456318 Å^3
• 极化表面积: 51.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.51
• 极化表面积: 51.35 Å^2
• 可自由旋转的化学键: 5