1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 436413
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(cn(nc1)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-21-14-17(13-20-21)18(23)19-9-12-22-10-7-16(8-11-22)15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3,(H,19,23)
• InChIKey: ARLAWSPKDHOFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76674646
• LogD (pH = 7.4): 1.0034996
• Log P: 1.7652559
• 摩尔折射率: 103.7412 cm^3
• 极化性: 34.940834 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: 1.19
• LOG S: -2.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5