1-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 684720
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: N1(CC2(CCC1)CCOCC2)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C24H38N2O3/c27-22(18-25-12-2-1-3-13-25)19-29-23-7-5-21(6-8-23)17-26-14-4-9-24(20-26)10-15-28-16-11-24/h5-8,22,27H,1-4,9-20H2
• InChIKey: DPQTXRVADPEQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[4-(9-oxa-2-azaspiro[5.5]undec-2-ylmethyl)phenoxy]-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• 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
• Acid pKa: 14.079134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6222465
• LogD (pH = 7.4): -0.46409446
• Log P: 2.7664704
• 摩尔折射率: 117.7485 cm^3
• 极化性: 46.331013 Å^3

Provided by Chembridge

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.16