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

• ChemBase编号: 509589
• 分子式: C21H29F2N3O3
• 平均质量: 409.4700664
• 单一同位素质量: 409.21769824
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H29F2N3O3/c1-15(27)25-9-5-16(6-10-25)12-24-14-21(29)7-2-8-26(20(21)28)13-17-3-4-18(22)19(23)11-17/h3-4,11,16,24,29H,2,5-10,12-14H2,1H3
• InChIKey: MGGUPDHEAIIGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5070999
• LogD (pH = 7.4): -1.3514389
• Log P: 0.65330225
• 摩尔折射率: 105.5226 cm^3
• 极化性: 40.472183 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.58
• LOG S: -3.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6