2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 816512
• 分子式: C21H37N7O2
• 平均质量: 419.56418
• 单一同位素质量: 419.30087346
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H37N7O2/c29-21(18-28-20(22-23-24-28)17-26-9-4-1-2-5-10-26)27-11-6-3-7-19(27)8-12-25-13-15-30-16-14-25/h19H,1-18H2
• InChIKey: UDLRAMXNRUCQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(2-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.2786267
• LogD (pH = 7.4): 0.29367682
• Log P: 0.55083954
• 摩尔折射率: 129.6187 cm^3
• 极化性: 45.013206 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 2.02
• LOG S: 0.52
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7