(3R,5S)-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 462646
• 分子式: C26H32FN3O3
• 平均质量: 453.5489832
• 单一同位素质量: 453.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2OCCC2)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCC1CCCO1)Nc1ccc(cc1)F
• InChI: InChI=1S/C26H32FN3O3/c27-22-8-10-23(11-9-22)29-26(32)21-15-20(25(31)28-16-24-7-4-14-33-24)17-30(18-21)13-12-19-5-2-1-3-6-19/h1-3,5-6,8-11,20-21,24H,4,7,12-18H2,(H,28,31)(H,29,32)/t20-,21+,24?/m0/s1
• InChIKey: RGBZWJDOEQBQQI-LDJQHZOJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-(2-phenylethyl)-N'-(tetrahydro-2-furanylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.179667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14702976
• LogD (pH = 7.4): 1.1803958
• Log P: 3.2233002
• 摩尔折射率: 127.1368 cm^3
• 极化性: 48.455685 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.9
• LOG S: -5.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8