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

• ChemBase编号: 385875
• 分子式: C22H26FN7O
• 平均质量: 423.4865432
• 单一同位素质量: 423.21828671
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC(c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C22H26FN7O/c1-16-8-12-29(13-9-16)14-20-26-27-28-30(20)15-21(31)25-22(18-6-10-24-11-7-18)17-2-4-19(23)5-3-17/h2-7,10-11,16,22H,8-9,12-15H2,1H3,(H,25,31)
• InChIKey: CJBRYFRMLUOGGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.86705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77740896
• LogD (pH = 7.4): 1.7902652
• Log P: 1.8331198
• 摩尔折射率: 127.8533 cm^3
• 极化性: 43.777348 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.75
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7