methyl 1-({1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 788514
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CCC(C(=O)OC)CC1)O
• Canonical SMILES: COC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C20H27FN2O4/c1-27-18(24)15-7-11-22(12-8-15)14-20(26)9-4-10-23(19(20)25)13-16-5-2-3-6-17(16)21/h2-3,5-6,15,26H,4,7-14H2,1H3
• InChIKey: AVYDHIWCYPSTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-{[1-(2-fluorobenzyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.442097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5181437
• LogD (pH = 7.4): 0.2235021
• Log P: 1.3983517
• 摩尔折射率: 99.2116 cm^3
• 极化性: 38.483765 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.91
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5