1-cyclobutanecarbonyl-N-[1-(pyridin-4-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 466948
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC(Cc2ccncc2)C)CC1
• Canonical SMILES: CC(Cc1ccncc1)NC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-14(13-15-5-9-20-10-6-15)21-18(23)16-7-11-22(12-8-16)19(24)17-3-2-4-17/h5-6,9-10,14,16-17H,2-4,7-8,11-13H2,1H3,(H,21,23)
• InChIKey: TZQYSINWKZBLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[1-(pyridin-4-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[1-(pyridin-4-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[1-methyl-2-(4-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.517937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2271037
• LogD (pH = 7.4): 1.341575
• Log P: 1.3433098
• 摩尔折射率: 92.9898 cm^3
• 极化性: 36.17032 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5