1-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 687744
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(CC2(OCC1)CCCC2)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C23H36N2O3/c26-21(17-24-12-4-1-5-13-24)18-27-22-8-6-20(7-9-22)16-25-14-15-28-23(19-25)10-2-3-11-23/h6-9,21,26H,1-5,10-19H2
• InChIKey: YLILJOKUPHZXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[4-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.106723
• LogD (pH = 7.4): 1.2262243
• Log P: 3.055617
• 摩尔折射率: 112.5648 cm^3
• 极化性: 44.487843 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7