ethyl 4-{1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-amido}piperidine-1-carboxylate

• ChemBase编号: 483859
• 分子式: C21H28FN3O4
• 平均质量: 405.4631232
• 单一同位素质量: 405.20638461
• SMILES: N1(C(=O)CCC(C(=O)NC2CCN(C(=O)OCC)CC2)C1)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H28FN3O4/c1-2-29-21(28)24-11-9-17(10-12-24)23-20(27)16-7-8-19(26)25(14-16)13-15-5-3-4-6-18(15)22/h3-6,16-17H,2,7-14H2,1H3,(H,23,27)
• InChIKey: BMLAYLPPURGGFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(2-fluorobenzyl)-6-oxo-3-piperidinyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.9809951
• LogD (pH = 7.4): 0.9809955
• Log P: 0.9809955
• 摩尔折射率: 105.4839 cm^3
• 极化性: 40.555412 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.88577
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.49
• LOG S: -4.54
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4