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

• ChemBase编号: 703177
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(CC2)CCn2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CCn1cnnc1)N1CCOCC1
• InChI: InChI=1S/C20H27N5O3/c26-20(25-10-12-27-13-11-25)17-2-1-3-19(14-17)28-18-4-6-23(7-5-18)8-9-24-15-21-22-16-24/h1-3,14-16,18H,4-13H2
• InChIKey: BFHCHAORJWHEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}oxy)benzoyl]morpholine
• IUPAC传统名: 4-[3-({1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-4-yl}oxy)benzoyl]morpholine
• 别名: 4-[3-({1-[2-(4H-1,2,4-triazol-4-yl)ethyl]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): -2.7423925
• LogD (pH = 7.4): -0.9684089
• Log P: -0.13165209
• 摩尔折射率: 108.0753 cm^3
• 极化性: 40.332386 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.37
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6