N-benzyl-N-methyl-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 542140
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2CC(N(Cc3ccccc3)C)CCC2)n(ncc1)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccnn1C)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-20(13-15-7-4-3-5-8-15)16-9-6-12-22(14-16)18(23)17-10-11-19-21(17)2/h3-5,7-8,10-11,16H,6,9,12-14H2,1-2H3
• InChIKey: XFCNVPSHROPJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-(2-methylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2265849
• LogD (pH = 7.4): 0.46573472
• Log P: 1.8277816
• 摩尔折射率: 103.5536 cm^3
• 极化性: 35.017296 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4