1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 526211
• 分子式: C20H29F2N3O2
• 平均质量: 381.4599664
• 单一同位素质量: 381.22278362
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCN(CC1)C(C)C)O
• Canonical SMILES: CC(N1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H29F2N3O2/c1-15(2)24-10-8-23(9-11-24)14-20(27)6-3-7-25(19(20)26)13-16-4-5-17(21)18(22)12-16/h4-5,12,15,27H,3,6-11,13-14H2,1-2H3
• InChIKey: ZYBMSZDQRQZURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1081375
• LogD (pH = 7.4): 0.58855224
• Log P: 1.9425515
• 摩尔折射率: 101.4945 cm^3
• 极化性: 38.891705 Å^3
• 极化表面积: 47.02 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: 1.68
• LOG S: -1.8
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4