1-(2,3-dihydro-1H-inden-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 575814
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: c1(c(nn(c1)C)c1ccccc1)CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4/c1-28-17-22(25(27-28)19-8-3-2-4-9-19)16-26-23-12-7-13-29(18-23)24-14-20-10-5-6-11-21(20)15-24/h2-6,8-11,17,23-24,26H,7,12-16,18H2,1H3
• InChIKey: BWGODRZQMSIXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9983193
• LogD (pH = 7.4): 2.4221559
• Log P: 4.5895295
• 摩尔折射率: 130.5513 cm^3
• 极化性: 47.562534 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: 4.14
• LOG S: -4.62
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5