tert-butyl (3S)-3-(2-fluorobenzamido)piperidine-1-carboxylate

• ChemBase编号: 97848
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H](NC(=O)c2c(cccc2)F)CCC1
• Canonical SMILES: O=C(N1CCC[C@@H](C1)NC(=O)c1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C17H23FN2O3/c1-17(2,3)23-16(22)20-10-6-7-12(11-20)19-15(21)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,19,21)/t12-/m0/s1
• InChIKey: CYWVVLRQOHLABO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-(2-fluorobenzamido)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-(2-fluorobenzamido)piperidine-1-carboxylate
• 别名: tert-Butyl (3S)-3-[(2-fluorobenzoyl)amino]piperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-[(2-fluorobenzoyl)amino]piperidine; N-[(3S)-1-(tert-Butoxycarbonyl)piperidin-3-yl]-2-fluorobenzamide; (3S)-3-[(2-Fluorobenzoyl)amino]piperidine, N1-BOC protected

登记号

• PubChem SID: 162104992
• PubChem CID: 53256908

理论计算性质

• Acid pKa: 13.360004
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.574618
• LogD (pH = 7.4): 2.5746179
• Log P: 2.5746183
• 摩尔折射率: 85.1802 cm^3
• 极化性: 32.466534 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful