1-(cyclobutylmethyl)-3-hydroxy-3-{[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 646707
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCC(CC1)(c1ncccc1)O)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)(O)c1ccccn1)CC1CCC1
• InChI: InChI=1S/C21H31N3O3/c25-19-21(27,8-4-12-24(19)15-17-5-3-6-17)16-23-13-9-20(26,10-14-23)18-7-1-2-11-22-18/h1-2,7,11,17,26-27H,3-6,8-10,12-16H2
• InChIKey: FJKJIPKPXFCYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.394702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2880726
• LogD (pH = 7.4): -0.5552873
• Log P: 0.6717972
• 摩尔折射率: 103.4722 cm^3
• 极化性: 40.68381 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.94
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5