5-chloro-N-(1-cyclopropanecarbonylpiperidin-3-yl)pyridine-2-carboxamide

• ChemBase编号: 432344
• 分子式: C15H18ClN3O2
• 平均质量: 307.77532
• 单一同位素质量: 307.10875451
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)c2ncc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(nc1)C(=O)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C15H18ClN3O2/c16-11-5-6-13(17-8-11)14(20)18-12-2-1-7-19(9-12)15(21)10-3-4-10/h5-6,8,10,12H,1-4,7,9H2,(H,18,20)
• InChIKey: PYMZJJFRIMNBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(1-cyclopropanecarbonylpiperidin-3-yl)pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-(1-cyclopropanecarbonylpiperidin-3-yl)pyridine-2-carboxamide
• 别名: 5-chloro-N-[1-(cyclopropylcarbonyl)piperidin-3-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.514557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.310684
• LogD (pH = 7.4): 1.3106843
• Log P: 1.3106843
• 摩尔折射率: 79.2097 cm^3
• 极化性: 30.541847 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.48
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3