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

• ChemBase编号: 432548
• 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(c3ncncc3)CC2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)c2ccncn2)cc(c1)n1cnnn1
• InChI: InChI=1S/C18H20N8O2/c1-28-16-9-14(8-15(10-16)26-12-21-23-24-26)22-18(27)25-6-3-13(4-7-25)17-2-5-19-11-20-17/h2,5,8-13H,3-4,6-7H2,1H3,(H,22,27)
• InChIKey: SASULSQWHBBIRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.810837
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6820504
• LogD (pH = 7.4): 0.6820759
• Log P: 0.6820778
• 摩尔折射率: 105.8412 cm^3
• 极化性: 38.676254 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.45
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 4