N-(3,4-dimethylphenyl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 684355
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)C)C)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O/c1-4-11-24-19(9-10-21-24)20(25)23-12-5-6-18(14-23)22-17-8-7-15(2)16(3)13-17/h7-10,13,18,22H,4-6,11-12,14H2,1-3H3
• InChIKey: ZTGVVHAGJJRBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-(2-propylpyrazole-3-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1157548
• LogD (pH = 7.4): 3.2630913
• Log P: 3.265336
• 摩尔折射率: 114.5597 cm^3
• 极化性: 38.161568 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: 2
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5