{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 855464
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: c1(cn(nc1)CC)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CCn1ncc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H38N4O/c1-2-30-19-22(16-27-30)18-28(20-26-8-5-13-31-26)17-21-9-11-29(12-10-21)25-14-23-6-3-4-7-24(23)15-25/h3-4,6-7,16,19,21,25-26H,2,5,8-15,17-18,20H2,1H3
• InChIKey: OJMWEXKMZSBYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethyl-1H-pyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(1-ethylpyrazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5458357
• LogD (pH = 7.4): 0.2543242
• Log P: 3.7180965
• 摩尔折射率: 139.1239 cm^3
• 极化性: 49.373013 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.62
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7