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

• ChemBase编号: 821754
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCN(c2c(cncc2)C)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1ccncc1C)CC1CCCCC1
• InChI: InChI=1S/C23H36N4O2/c1-19-16-24-10-8-21(19)26-14-12-25(13-15-26)18-23(29)9-5-11-27(22(23)28)17-20-6-3-2-4-7-20/h8,10,16,20,29H,2-7,9,11-15,17-18H2,1H3
• InChIKey: PUNHVVBBRVJSCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8966745
• LogD (pH = 7.4): 0.91393864
• Log P: 2.460444
• 摩尔折射率: 116.4095 cm^3
• 极化性: 44.804863 Å^3
• 极化表面积: 59.91 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: 3.16
• LOG S: -4.82
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5