3-[(4-cyclopentylpiperazin-1-yl)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 493739
• 分子式: C22H31F2N3O2
• 平均质量: 407.4972464
• 单一同位素质量: 407.23843369
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCN(CC1)C1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)C1CCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H31F2N3O2/c23-19-7-6-17(14-20(19)24)15-27-9-3-8-22(29,21(27)28)16-25-10-12-26(13-11-25)18-4-1-2-5-18/h6-7,14,18,29H,1-5,8-13,15-16H2
• InChIKey: UKRNFLWJYRVAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6545861
• LogD (pH = 7.4): 0.9631608
• Log P: 2.5238705
• 摩尔折射率: 108.7403 cm^3
• 极化性: 41.83994 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: 2.19
• LOG S: -2.61
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5