2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 863841
• 分子式: C17H24N8O3
• 平均质量: 388.42426
• 单一同位素质量: 388.19713667
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H24N8O3/c26-16(13-25-15(20-21-22-25)12-23-8-10-27-11-9-23)24-6-2-14(3-7-24)28-17-18-4-1-5-19-17/h1,4-5,14H,2-3,6-13H2
• InChIKey: NUPDYXLYKGIMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 4-[(1-{2-oxo-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -1.3403046
• LogD (pH = 7.4): -1.3255374
• Log P: -1.3253459
• 摩尔折射率: 112.7735 cm^3
• 极化性: 38.0743 Å^3
• 极化表面积: 111.39 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: 9
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.81
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 6