1-[2-hydroxy-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 751069
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(Cc2cc(OCC(CN3CCC(CC3)O)O)ccc2)CCC2(OCC2)CC1
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN1CCC2(CC1)CCO2
• InChI: InChI=1S/C22H34N2O4/c25-19-4-9-23(10-5-19)16-20(26)17-27-21-3-1-2-18(14-21)15-24-11-6-22(7-12-24)8-13-28-22/h1-3,14,19-20,25-26H,4-13,15-17H2
• InChIKey: ZTLVSHUFDQNQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(3-{1-oxa-7-azaspiro[3.5]nonan-7-ylmethyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[3-(1-oxa-7-azaspiro[3.5]non-7-ylmethyl)phenoxy]propyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.045901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.435862
• LogD (pH = 7.4): -1.9368453
• Log P: 0.2367301
• 摩尔折射率: 110.0313 cm^3
• 极化性: 43.26504 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.19
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7