1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 774392
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)16-7-9-17(10-8-16)21-18-6-5-11-24(13-18)20(25)19-12-15(3)23(4)22-19/h7-10,12,14,18,21H,5-6,11,13H2,1-4H3
• InChIKey: PEUDFGUVUMCHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-N-(4-isopropylphenyl)piperidin-3-amine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.169101
• LogD (pH = 7.4): 3.2681606
• Log P: 3.2695827
• 摩尔折射率: 114.2957 cm^3
• 极化性: 38.16109 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3