N-cyclopropyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 777687
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CCCCC1)C1CCN(c2cc(C(=O)NC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H28N4O2/c25-19(22-17-4-5-17)16-6-9-21-18(14-16)23-12-7-15(8-13-23)20(26)24-10-2-1-3-11-24/h6,9,14-15,17H,1-5,7-8,10-13H2,(H,22,25)
• InChIKey: XMUVLYTURNADEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(1-piperidinylcarbonyl)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5012047
• LogD (pH = 7.4): 1.5610194
• Log P: 1.561842
• 摩尔折射率: 101.969 cm^3
• 极化性: 38.218884 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4