3-{[4-(cyclobutylmethyl)piperazin-1-yl]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 530949
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCN(CC2CCC2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)CC1CCC1)CC1CCCCC1
• InChI: InChI=1S/C22H39N3O2/c26-21-22(27,10-5-11-25(21)17-20-6-2-1-3-7-20)18-24-14-12-23(13-15-24)16-19-8-4-9-19/h19-20,27H,1-18H2
• InChIKey: GGNYVOIAQRRGTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.648534
• LogD (pH = 7.4): 0.99280953
• Log P: 2.4987206
• 摩尔折射率: 109.5697 cm^3
• 极化性: 43.214214 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.29
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6