1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 652229
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3cc(c(cc3)OC)F)CCCC2)cc1
• Canonical SMILES: COc1ccc(cc1F)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H23FN6O2/c1-30-20-10-5-15(12-18(20)22)13-27-11-3-2-4-19(27)21(29)24-16-6-8-17(9-7-16)28-14-23-25-26-28/h5-10,12,14,19H,2-4,11,13H2,1H3,(H,24,29)
• InChIKey: DZTZDNKEAHCDMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(3-fluoro-4-methoxybenzyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.8225927
• LogD (pH = 7.4): 2.8538573
• Log P: 2.9117053
• 摩尔折射率: 114.4644 cm^3
• 极化性: 42.329994 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.154329
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 3.82
• LOG S: -3.66
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1