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

• ChemBase编号: 483333
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(C1CN(Cc3c(F)cccc3)CCC1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-25(20(27)14-8-9-18-19(11-14)23-24-22-18)16-6-4-10-26(13-16)12-15-5-2-3-7-17(15)21/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,23,24)
• InChIKey: LDMYJOLZCBHIRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1822542
• LogD (pH = 7.4): 2.6496017
• Log P: 2.67389
• 摩尔折射率: 102.9892 cm^3
• 极化性: 39.534058 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4