(2S)-N2-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 832185
• 分子式: C18H24F2N4O2
• 平均质量: 366.4055664
• 单一同位素质量: 366.18673247
• SMILES: N1(C(=O)N)[C@H](C(=O)NC2CCN(Cc3cc(cc(c3)F)F)CC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H24F2N4O2/c19-13-8-12(9-14(20)10-13)11-23-6-3-15(4-7-23)22-17(25)16-2-1-5-24(16)18(21)26/h8-10,15-16H,1-7,11H2,(H2,21,26)(H,22,25)/t16-/m0/s1
• InChIKey: JCOQTPVDMKMATP-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-[1-(3,5-difluorobenzyl)piperidin-4-yl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.023749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0477169
• LogD (pH = 7.4): 0.42875227
• Log P: 0.6326719
• 摩尔折射率: 93.5223 cm^3
• 极化性: 35.483753 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.66
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4