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

• ChemBase编号: 447532
• 分子式: C20H26F2N2O4
• 平均质量: 396.4282464
• 单一同位素质量: 396.18606376
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CCC(C(=O)OC)CC1)O
• Canonical SMILES: COC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O4/c1-28-18(25)14-6-10-23(11-7-14)13-20(27)8-3-9-24(19(20)26)12-15-4-2-5-16(21)17(15)22/h2,4-5,14,27H,3,6-13H2,1H3
• InChIKey: BVOWIFDWVRVJOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3657595
• LogD (pH = 7.4): 0.37831342
• Log P: 1.5410537
• 摩尔折射率: 99.428 cm^3
• 极化性: 38.2279 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: 1.67
• LOG S: -3.23
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5