1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 600728
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: n1(nc(cc1C)C)c1ccc(N2CCC(CC2)NCCc2nc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(n1)CCNC1CCN(CC1)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H31N5/c1-18-5-4-6-22(26-18)11-14-25-21-12-15-28(16-13-21)23-7-9-24(10-8-23)29-20(3)17-19(2)27-29/h4-10,17,21,25H,11-16H2,1-3H3
• InChIKey: GHDPURFEVUGSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-N-[2-(6-methylpyridin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3132681
• LogD (pH = 7.4): 0.6975984
• Log P: 3.0984533
• 摩尔折射率: 119.9703 cm^3
• 极化性: 46.177837 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 3.6
• LOG S: -2.81
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6