2-(1-ethylpiperidin-4-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 554907
• 分子式: C17H30N6O3
• 平均质量: 366.4585
• 单一同位素质量: 366.23793885
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)CC2CCN(CC2)CC)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C17H30N6O3/c1-3-21-6-4-14(5-7-21)12-16(24)22-8-11-26-15(13-22)17-18-19-20-23(17)9-10-25-2/h14-15H,3-13H2,1-2H3
• InChIKey: MRGMIUZPERFNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethanone
• 别名: 4-[(1-ethylpiperidin-4-yl)acetyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.651723
• LogD (pH = 7.4): -2.0814674
• Log P: -0.42731515
• 摩尔折射率: 110.5888 cm^3
• 极化性: 37.50977 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.37
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7