N-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

• ChemBase编号: 432387
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)N2CCC(Oc3ncccn3)CC2)c(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1cc(ccc1C)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-13-3-4-14(26-12-21-23-24-26)11-16(13)22-18(27)25-9-5-15(6-10-25)28-17-19-7-2-8-20-17/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H,22,27)
• InChIKey: LNIDYWANJXNIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Log P: 1.2830954
• 摩尔折射率: 105.9617 cm^3
• 极化性: 38.60956 Å^3
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.285457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.283085
• LogD (pH = 7.4): 1.2830948

Provided by Chembridge

• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1