4-[3-({1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}oxy)benzoyl]morpholine

• ChemBase编号: 441659
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(cnn1)C)CN1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1nncn1C)N1CCOCC1
• InChI: InChI=1S/C20H27N5O3/c1-23-15-21-22-19(23)14-24-7-5-17(6-8-24)28-18-4-2-3-16(13-18)20(26)25-9-11-27-12-10-25/h2-4,13,15,17H,5-12,14H2,1H3
• InChIKey: GYGPDQLTCSFICG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.071667
• LogD (pH = 7.4): -0.17564696
• Log P: -0.1357334
• 摩尔折射率: 107.9259 cm^3
• 极化性: 40.330536 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.45
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5