1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 523940
• 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(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H30N2O3/c1-16-2-3-18(21-15-16)20(23)5-9-22(10-6-20)17-4-11-25-19(14-17)7-12-24-13-8-19/h2-3,15,17,23H,4-14H2,1H3
• InChIKey: MRJMKTLPQKHRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.661237
• LogD (pH = 7.4): -1.2463776
• Log P: 0.6842111
• 摩尔折射率: 97.5675 cm^3
• 极化性: 38.31649 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.34
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 2