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

• ChemBase编号: 703084
• 分子式: C22H31F2N3O2
• 平均质量: 407.4972464
• 单一同位素质量: 407.23843369
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCN(CC2CCC2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)CC1CCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H31F2N3O2/c23-19-7-2-6-18(20(19)24)15-27-9-3-8-22(29,21(27)28)16-26-12-10-25(11-13-26)14-17-4-1-5-17/h2,6-7,17,29H,1,3-5,8-16H2
• InChIKey: ZISYHVVTJHORAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.8995083
• Log P: 2.3943145
• 摩尔折射率: 108.8701 cm^3
• 极化性: 41.839794 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
• Acid pKa: 12.441591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7462515

Provided by Chembridge

• Log P: 2.34
• LOG S: -2.71
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1