N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 467062
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1nc2c(n1CCNC(=O)C1CN(C(=O)CC1)CCc1ncccc1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H24N6O2/c28-20-9-8-16(15-26(20)13-10-17-5-3-4-11-22-17)21(29)23-12-14-27-19-7-2-1-6-18(19)24-25-27/h1-7,11,16H,8-10,12-15H2,(H,23,29)
• InChIKey: YGCQFDXOBYDETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2976675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9187624
• LogD (pH = 7.4): 0.962155
• Log P: 0.96273947
• 摩尔折射率: 118.4984 cm^3
• 极化性: 42.56733 Å^3
• 极化表面积: 93.01 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -3.62
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7