2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 581918
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(C1CN(C2CCN(c3cc(C(=O)N)ccn3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccc(c1)C(=O)N)NC1CC1
• InChI: InChI=1S/C20H29N5O2/c21-19(26)14-5-8-22-18(12-14)24-10-6-17(7-11-24)25-9-1-2-15(13-25)20(27)23-16-3-4-16/h5,8,12,15-17H,1-4,6-7,9-11,13H2,(H2,21,26)(H,23,27)
• InChIKey: ZRFRQRUOPGSPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: 1'-[4-(aminocarbonyl)pyridin-2-yl]-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.84692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9657643
• LogD (pH = 7.4): -1.603096
• Log P: 0.4468373
• 摩尔折射率: 105.3307 cm^3
• 极化性: 39.747974 Å^3
• 极化表面积: 91.56 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: 4
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.36
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5