3-{[(1-{1,9-dioxaspiro[5.5]undecan-4-yl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 745219
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H30N2O3/c1-2-17(15-21-8-1)16-24-19-3-9-22(10-4-19)18-5-11-25-20(14-18)6-12-23-13-7-20/h1-2,8,15,18-19H,3-7,9-14,16H2
• InChIKey: ZYQJWFWWJCOQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{1,9-dioxaspiro[5.5]undecan-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{1,9-dioxaspiro[5.5]undecan-4-yl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-({[1-(1,9-dioxaspiro[5.5]undec-4-yl)piperidin-4-yl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9986453
• LogD (pH = 7.4): -1.948272
• Log P: 0.50429714
• 摩尔折射率: 97.7599 cm^3
• 极化性: 38.46472 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -1.2
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4