N-(3-cyano-4-methoxyphenyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 347003
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H23N5O2/c1-26-18-7-6-16(13-15(18)14-20)22-19(25)24-11-3-2-5-17(24)8-12-23-10-4-9-21-23/h4,6-7,9-10,13,17H,2-3,5,8,11-12H2,1H3,(H,22,25)
• InChIKey: INIWMJHZDGLTSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.631648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2227254
• LogD (pH = 7.4): 2.2228596
• Log P: 2.2228615
• 摩尔折射率: 111.2459 cm^3
• 极化性: 37.427193 Å^3
• 极化表面积: 83.18 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: 1
• Log P: 2.36
• LOG S: -4.06
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 5