1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 621521
• 分子式: C26H32N4
• 平均质量: 400.55908
• 单一同位素质量: 400.26269704
• SMILES: n1(nc(cc1C)C)c1cc(CNC2CN(C3Cc4c(C3)cccc4)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4/c1-19-13-20(2)30(28-19)25-11-5-7-21(14-25)17-27-24-10-6-12-29(18-24)26-15-22-8-3-4-9-23(22)16-26/h3-5,7-9,11,13-14,24,26-27H,6,10,12,15-18H2,1-2H3
• InChIKey: GRHKPRXSFJLDPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9250775
• LogD (pH = 7.4): 2.2084424
• Log P: 4.5453434
• 摩尔折射率: 124.9866 cm^3
• 极化性: 48.6172 Å^3
• 极化表面积: 33.09 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: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.9
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5