N-(3,4-dimethoxyphenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 734718
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-27-15-19(24(26-27)18-8-5-4-6-9-18)16-28-13-7-10-21(17-28)25-20-11-12-22(29-2)23(14-20)30-3/h4-6,8-9,11-12,14-15,21,25H,7,10,13,16-17H2,1-3H3
• InChIKey: MHSWJRHOZNSLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7085289
• LogD (pH = 7.4): 2.3821626
• Log P: 3.8002994
• 摩尔折射率: 132.6887 cm^3
• 极化性: 47.489265 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.45
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5