N-(2,6-dimethylpyridin-3-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 649441
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)Nc1ccc(nc1C)C
• InChI: InChI=1S/C18H25N5O/c1-14-4-5-17(15(2)20-14)21-18(24)22-11-6-16(7-12-22)8-13-23-10-3-9-19-23/h3-5,9-10,16H,6-8,11-13H2,1-2H3,(H,21,24)
• InChIKey: FIDCGQSTNIMOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylpyridin-3-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethylpyridin-3-yl)-4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2,6-dimethylpyridin-3-yl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.77
• LOG S: -3.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.967988
• LogD (pH = 7.4): 1.4241179
• Log P: 1.434789
• 摩尔折射率: 106.3376 cm^3
• 极化性: 35.62118 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.550353
• 质子受体: 3
• 质子供体: 1