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

• ChemBase编号: 683760
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCC(CC1)(c1ncccc1)O)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)(O)c1ccccn1)CC1CCCCC1
• InChI: InChI=1S/C23H35N3O3/c27-21-23(29,10-6-14-26(21)17-19-7-2-1-3-8-19)18-25-15-11-22(28,12-16-25)20-9-4-5-13-24-20/h4-5,9,13,19,28-29H,1-3,6-8,10-12,14-18H2
• InChIKey: KOQYHTLQCFHSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-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): -1.3989353
• LogD (pH = 7.4): 0.33385006
• Log P: 1.5609345
• 摩尔折射率: 112.6742 cm^3
• 极化性: 44.36298 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: 1.98
• LOG S: -3.53
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5