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

• ChemBase编号: 677149
• 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(Cc2ncc[nH]2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1ncc[nH]1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H34N4O/c1-2-5-21-15-22(14-20(21)4-1)28-11-7-19(8-12-28)16-27(17-23-6-3-13-29-23)18-24-25-9-10-26-24/h1-2,4-5,9-10,19,22-23H,3,6-8,11-18H2,(H,25,26)
• InChIKey: GPRZYPKFNTZLIY-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-2-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(1H-imidazol-2-ylmethyl)(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(1H-imidazol-2-ylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.619123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2409875
• LogD (pH = 7.4): 0.24142511
• Log P: 2.8881247
• 摩尔折射率: 117.7537 cm^3
• 极化性: 45.774372 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: -3.36
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7