(3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 316393
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCOc1ccccc1)C
• InChI: InChI=1S/C25H32FN3O3/c1-18(2)15-29-16-19(24(30)27-12-13-32-23-6-4-3-5-7-23)14-20(17-29)25(31)28-22-10-8-21(26)9-11-22/h3-11,18-20H,12-17H2,1-2H3,(H,27,30)(H,28,31)/t19-,20+/m0/s1
• InChIKey: UZUSVCRIXLZWSD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-1-(2-methylpropyl)-N5-(2-phenoxyethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-isobutyl-N'-(2-phenoxyethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.177241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23330273
• LogD (pH = 7.4): 1.2445066
• Log P: 3.6799295
• 摩尔折射率: 123.8109 cm^3
• 极化性: 47.402115 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.73
• LOG S: -4.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8