{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 725290
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H30N2O/c23-15-16-7-10-21(11-8-16)19-6-3-9-22(14-19)20-12-17-4-1-2-5-18(17)13-20/h1-2,4-5,16,19-20,23H,3,6-15H2
• InChIKey: HBXSXTKKGHRKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(2,3-dihydro-1H-inden-2-yl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5920322
• LogD (pH = 7.4): -0.022143595
• Log P: 2.5658288
• 摩尔折射率: 96.1081 cm^3
• 极化性: 37.46388 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3