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

• ChemBase编号: 574288
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(CC2OCCC2)CCCO)CC1
• Canonical SMILES: OCCCN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H36N2O2/c26-13-4-10-24(18-23-7-3-14-27-23)17-19-8-11-25(12-9-19)22-15-20-5-1-2-6-21(20)16-22/h1-2,5-6,19,22-23,26H,3-4,7-18H2
• InChIKey: CKXXCIBYPHMFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)propan-1-ol
• IUPAC传统名: 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)amino)propan-1-ol
• 别名: 3-[{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(tetrahydrofuran-2-ylmethyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1497884
• LogD (pH = 7.4): -1.7503983
• Log P: 2.578813
• 摩尔折射率: 112.017 cm^3
• 极化性: 43.669445 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.17
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8