1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 487179
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nccc1C)CCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCn1nccc1C
• InChI: InChI=1S/C20H28N4O/c1-15-6-7-18(13-16(15)2)22-19-5-4-11-23(14-19)20(25)9-12-24-17(3)8-10-21-24/h6-8,10,13,19,22H,4-5,9,11-12,14H2,1-3H3
• InChIKey: SFUDXDWBESCENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.573933
• LogD (pH = 7.4): 2.7207458
• Log P: 2.722979
• 摩尔折射率: 114.0871 cm^3
• 极化性: 38.373783 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: 3.36
• LOG S: -5.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5