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

• ChemBase编号: 501366
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: n1c(c[nH]c1C)CN(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1[nH]cc(n1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H36N4O/c1-19-26-15-23(27-19)17-28(18-25-7-4-12-30-25)16-20-8-10-29(11-9-20)24-13-21-5-2-3-6-22(21)14-24/h2-3,5-6,15,20,24-25H,4,7-14,16-18H2,1H3,(H,26,27)
• InChIKey: PPYKAPTUZOOTHW-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}[(2-methyl-1H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(2-methyl-1H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(2-methyl-1H-imidazol-4-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.442693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.629576
• LogD (pH = 7.4): 0.032916415
• Log P: 3.019495
• 摩尔折射率: 122.3452 cm^3
• 极化性: 47.539047 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: 3.15
• LOG S: -3.42
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7