4-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 504248
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(nn(c1)CC=C)C)CNC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CNC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-3-11-25-15-17(16(2)23-25)14-21-18-9-12-24(13-10-18)20(26)22-19-7-5-4-6-8-19/h3-8,15,18,21H,1,9-14H2,2H3,(H,22,26)
• InChIKey: ASSNFOISJKNCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1410334
• LogD (pH = 7.4): 0.14584793
• Log P: 1.9834741
• 摩尔折射率: 116.8177 cm^3
• 极化性: 39.792633 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.75
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6