N-methyl-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxamide

• ChemBase编号: 623070
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H24N4O/c1-19-18(23)17-9-4-5-11-21(17)13-15-7-2-3-8-16(15)14-22-12-6-10-20-22/h2-3,6-8,10,12,17H,4-5,9,11,13-14H2,1H3,(H,19,23)
• InChIKey: HOVGRRIWOJXYGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-2-carboxamide
• 别名: N-methyl-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.486639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22329299
• LogD (pH = 7.4): 1.5002974
• Log P: 2.024015
• 摩尔折射率: 102.8075 cm^3
• 极化性: 35.225376 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5