3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 729991
• 分子式: C21H26F2N4O2
• 平均质量: 404.4535464
• 单一同位素质量: 404.20238253
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1n[nH]c(c1)C1CC1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H26F2N4O2/c1-26(12-16-10-18(25-24-16)14-6-7-14)13-21(29)8-3-9-27(20(21)28)11-15-4-2-5-17(22)19(15)23/h2,4-5,10,14,29H,3,6-9,11-13H2,1H3,(H,24,25)
• InChIKey: DUUNTZNUSCFNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.43102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26797476
• LogD (pH = 7.4): 1.8065746
• Log P: 2.0555086
• 摩尔折射率: 106.3979 cm^3
• 极化性: 40.039993 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.72
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7