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

• ChemBase编号: 481625
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2nc[nH]c2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1c[nH]cn1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H34N4O/c1-2-5-21-13-23(12-20(21)4-1)28-9-7-19(8-10-28)15-27(16-22-14-25-18-26-22)17-24-6-3-11-29-24/h1-2,4-5,14,18-19,23-24H,3,6-13,15-17H2,(H,25,26)
• InChIKey: ASBKYTDUEQZPPG-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}(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(1H-imidazol-4-ylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.908974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6733024
• LogD (pH = 7.4): -0.03408145
• Log P: 2.8964303
• 摩尔折射率: 117.9045 cm^3
• 极化性: 45.773563 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.43
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7