1-(2-cyclohexylethyl)-3-hydroxy-3-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-ylmethyl)piperidin-2-one

• ChemBase编号: 619596
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1Cc2c(CC1)nccc2)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCc2c(C1)cccn2)CCC1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c26-21-22(27,17-24-14-10-20-19(16-24)8-4-12-23-20)11-5-13-25(21)15-9-18-6-2-1-3-7-18/h4,8,12,18,27H,1-3,5-7,9-11,13-17H2
• InChIKey: QEUOCQGLBNRCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylmethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20589155
• LogD (pH = 7.4): 1.5679257
• Log P: 2.369583
• 摩尔折射率: 106.8421 cm^3
• 极化性: 41.822468 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.26
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5