N,1-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 585779
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(ncc(c1)CN(C(=O)C1N(C)CCCC1)C)c1ccccc1
• Canonical SMILES: CN1CCCCC1C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O/c1-20-11-7-6-10-17(20)18(23)21(2)13-15-12-19-22(14-15)16-8-4-3-5-9-16/h3-5,8-9,12,14,17H,6-7,10-11,13H2,1-2H3
• InChIKey: ASGHENBBKHIOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxamide
• 别名: N,1-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.072776295
• LogD (pH = 7.4): 1.6524299
• Log P: 2.1811764
• 摩尔折射率: 92.5499 cm^3
• 极化性: 35.991478 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.66
• LOG S: -2.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4