1-(cyclobutylmethyl)-3-hydroxy-3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 585314
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCN(c2nc(ccc2)C)CC1)O
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C21H32N4O2/c1-17-5-2-8-19(22-17)24-13-11-23(12-14-24)16-21(27)9-4-10-25(20(21)26)15-18-6-3-7-18/h2,5,8,18,27H,3-4,6-7,9-16H2,1H3
• InChIKey: MSCQZLONKLDUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[4-(6-methyl-2-pyridinyl)-1-piperazinyl]methyl}-2-piperidinone

理论计算性质

JChem

• 极化性: 41.127907 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
• Acid pKa: 12.442707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2088132
• LogD (pH = 7.4): 1.1144439
• Log P: 1.783713
• 摩尔折射率: 107.0713 cm^3

Provided by Chembridge

• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.49