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

• ChemBase编号: 763961
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCN(c2ncccn2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCN(CC1)c1ncccn1)CC1CCCCC1
• InChI: InChI=1S/C22H35N5O2/c28-20-22(29,9-4-13-27(20)17-19-7-2-1-3-8-19)18-25-12-6-14-26(16-15-25)21-23-10-5-11-24-21/h5,10-11,19,29H,1-4,6-9,12-18H2
• InChIKey: HVWIOQLZYHXGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0318539
• LogD (pH = 7.4): 0.679213
• Log P: 1.9799304
• 摩尔折射率: 115.0009 cm^3
• 极化性: 44.000896 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 3.23
• LOG S: -4.89
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5