1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 737259
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4c(c(F)ccc4)F)CC3)CC2)c(nco1)C
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(CC1)C1CCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H25F2N3O2/c1-14-20(28-13-24-14)21(27)26-10-7-16(12-26)15-5-8-25(9-6-15)11-17-3-2-4-18(22)19(17)23/h2-4,13,15-16H,5-12H2,1H3
• InChIKey: PTMXVTPWMGFJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-4-[1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17458026
• LogD (pH = 7.4): 1.5345792
• Log P: 2.0198398
• 摩尔折射率: 102.8407 cm^3
• 极化性: 38.392075 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.01
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4