N-(1H-1,2,3-benzotriazol-4-yl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 679075
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)Nc1c2nn[nH]c2ccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Nc1cccc2c1nn[nH]2)C
• InChI: InChI=1S/C21H26N6O/c1-26(2)14-15-9-11-16(12-10-15)19-8-3-4-13-27(19)21(28)22-17-6-5-7-18-20(17)24-25-23-18/h5-7,9-12,19H,3-4,8,13-14H2,1-2H3,(H,22,28)(H,23,24,25)
• InChIKey: NJONCMVYOYAWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-4-yl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-4-yl)-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-4-yl-2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.35111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07762067
• LogD (pH = 7.4): 1.6800344
• Log P: 2.3813336
• 摩尔折射率: 112.3587 cm^3
• 极化性: 43.071434 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 2.36
• LOG S: -3.98
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4