N-[1-(4-fluorophenyl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 319089
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)Cn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C19H27FN6O/c1-3-17(15-4-6-16(20)7-5-15)21-19(27)13-26-18(22-23-24-26)12-25-10-8-14(2)9-11-25/h4-7,14,17H,3,8-13H2,1-2H3,(H,21,27)
• InChIKey: WMVNQGCKDCWOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[1-(4-fluorophenyl)propyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.064287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2562231
• LogD (pH = 7.4): 2.1643705
• Log P: 2.2056494
• 摩尔折射率: 114.6702 cm^3
• 极化性: 38.775375 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6