2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 380482
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C16H21N5O/c17-15(22)14-3-1-7-18-16(14)20-10-4-13(5-11-20)6-12-21-9-2-8-19-21/h1-3,7-9,13H,4-6,10-12H2,(H2,17,22)
• InChIKey: QUQIPJPJOXSOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}nicotinamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.78
• LOG S: -2.91
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.2236457
• LogD (pH = 7.4): 1.3713931
• Log P: 1.3736733
• 摩尔折射率: 97.642 cm^3
• 极化性: 31.897198 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.748431
• 质子受体: 4
• 质子供体: 1