N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 756804
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H21N7O/c25-17(19-13-4-5-15-16(11-13)21-22-20-15)24-8-2-1-3-14(24)6-9-23-10-7-18-12-23/h4-5,7,10-12,14H,1-3,6,8-9H2,(H,19,25)(H,20,21,22)
• InChIKey: WVNKKUJPMCRUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-2-[2-(imidazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.612821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99665564
• LogD (pH = 7.4): 1.4356202
• Log P: 1.417242
• 摩尔折射率: 96.0093 cm^3
• 极化性: 36.513664 Å^3
• 极化表面积: 91.73 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: 0.86
• LOG S: -2.41
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4