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

• ChemBase编号: 474066
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nnc1C1CCN(CC1)CCN1CCOCC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCN1CCOCC1)CN1CCOCC1
• InChI: InChI=1S/C19H34N6O2/c1-22-18(16-25-10-14-27-15-11-25)20-21-19(22)17-2-4-23(5-3-17)6-7-24-8-12-26-13-9-24/h17H,2-16H2,1H3
• InChIKey: CGIGPGBYIRBCMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.8188002
• LogD (pH = 7.4): -2.0411763
• Log P: -0.6761024
• 摩尔折射率: 108.3305 cm^3
• 极化性: 41.197876 Å^3
• 极化表面积: 58.89 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: 7
• 质子供体: 0
• Log P: -0.07
• LOG S: -0.89
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 6