3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-N-ethylpyrrolidine-1-carboxamide

• ChemBase编号: 581176
• 分子式: C19H27F2N3O
• 平均质量: 351.4339864
• 单一同位素质量: 351.21221894
• SMILES: N1(C(=O)NCC)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: CCNC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H27F2N3O/c1-2-22-19(25)24-11-8-15(13-24)14-6-9-23(10-7-14)12-16-4-3-5-17(20)18(16)21/h3-5,14-15H,2,6-13H2,1H3,(H,22,25)
• InChIKey: HZEXMCJLOZWDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-N-ethylpyrrolidine-1-carboxamide
• IUPAC传统名: 3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-N-ethylpyrrolidine-1-carboxamide
• 别名: 3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-N-ethyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.582261
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22492112
• LogD (pH = 7.4): 1.9340805
• Log P: 2.419341
• 摩尔折射率: 95.3138 cm^3
• 极化性: 36.026737 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3