N-[2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-oxoethyl]acetamide

• ChemBase编号: 666278
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(=O)CNC(=O)C)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H27F2N3O2/c1-14(26)23-11-19(27)25-10-7-16(13-25)15-5-8-24(9-6-15)12-17-3-2-4-18(21)20(17)22/h2-4,15-16H,5-13H2,1H3,(H,23,26)
• InChIKey: IVNBGKFVKAFPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-oxoethyl]acetamide
• IUPAC传统名: N-[2-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-oxoethyl]acetamide
• 别名: N-(2-{3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}-2-oxoethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.283101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1273004
• LogD (pH = 7.4): 0.581858
• Log P: 1.0671194
• 摩尔折射率: 99.7953 cm^3
• 极化性: 37.977116 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5