N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 401005
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CC1CCN(CCc3c(F)cccc3)CC1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H26FN5O/c1-27(22(29)18-6-7-20-21(14-18)25-26-24-20)15-16-8-11-28(12-9-16)13-10-17-4-2-3-5-19(17)23/h2-7,14,16H,8-13,15H2,1H3,(H,24,25,26)
• InChIKey: QKFIXCJHHNEIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.042982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3357676
• LogD (pH = 7.4): 2.020457
• Log P: 2.398028
• 摩尔折射率: 112.783 cm^3
• 极化性: 43.14333 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.27
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6